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Database / Pharmaceutical impurity

Pharmaceutical impurity

Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid

Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid is listed in the pharmaceutical impurity collection under CAS 63547-24-0. Its represented structure has formula C15H14O3S and a calculated molecular weight of 274.34 g/mol.

2D chemical structure

O O H S O

Chemical identity

Catalog name
Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid
Common name
Modafinil Imp. A (EP)
Chemical name
[(RS)-(Diphenylmethyl)sulfinyl]acetic Acid
CAS
63547-24-0
SMILES
O=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChI
InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17)
InChIKey
QARQPIWTMBRJFX-UHFFFAOYSA-N
Associated API
Modafinil

Record ID: Af12707792939

Computed properties

C15H14O3S Molecular formula
274.341 g/molMolecular weight
274.0664 DaMonoisotopic exact mass
54.37 ŲTopological polar surface area
2.6093 Calculated LogP (Wildman–Crippen)
75.3722 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O S 0 4 8 12 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight274.34136.57
Calculated LogP (Wildman–Crippen)2.609354.40
Topological polar surface area54.3735.22
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H14O3Sdimensionless
Molecular weight274.341g/mol
Monoisotopic exact mass274.0664Da
Topological polar surface area54.37Ų
Calculated LogP (Wildman–Crippen)2.6093dimensionless
Molar refractivity (Wildman–Crippen)75.3722cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms19count
Heteroatoms4count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1333fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area113.9133Ų
Valence electrons98count
Radical electrons0count
Bertz complexity526.9593index
Balaban J2.3963index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid

Qualification and safety assessment of Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid

Explore toxicological qualification of Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid and ICH M7 mutagenic impurity assessment of Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid and acceptable intake and limit justification for Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Modafinil Imp. A (EP): [(RS)-(Diphenylmethyl)sulfinyl]acetic Acid

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