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Pharmaceutical impurity

Tamsulosin Sulfonic Acid

Tamsulosin Sulfonic Acid is listed in the pharmaceutical impurity collection under CAS 890708-67-5. Its represented structure has formula C20H27NO6S and a calculated molecular weight of 409.50 g/mol.

2D chemical structure

O O N H O S O O H O ( R )

Chemical identity

Catalog name
Tamsulosin Sulfonic Acid
Common name
Tamsulosin Sulfonic Acid
Chemical name
5-[(2R)-2-[2-(2-ethoxyphenoxy)ethylamino]propyl]-2-methoxy-benzenesulfonic acid
CAS
890708-67-5
SMILES
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(=O)(=O)O)c1
InChI
InChI=1S/C20H27NO6S/c1-4-26-17-7-5-6-8-18(17)27-12-11-21-15(2)13-16-9-10-19(25-3)20(14-16)28(22,23)24/h5-10,14-15,21H,4,11-13H2,1-3H3,(H,22,23,24)/t15-/m1/s1
InChIKey
FWUVUSHDPGCUNJ-OAHLLOKOSA-N
Associated API
Tamsulosin

Record ID: A9d642018c477

Computed properties

C20H27NO6S Molecular formula
409.504 g/molMolecular weight
409.1559 DaMonoisotopic exact mass
94.09 ŲTopological polar surface area
2.9402 Calculated LogP (Wildman–Crippen)
107.0833 cm³/molMolar refractivity (Wildman–Crippen)
6 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 4 8 12 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O S 0 6 12 18 24 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 weight409.50471.54
Calculated LogP (Wildman–Crippen)2.940260.64
Topological polar surface area94.0968.39
Hydrogen-bond acceptors675.83
Hydrogen-bond donors264.87
Rotatable bonds (strict)1191.78

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC20H27NO6Sdimensionless
Molecular weight409.504g/mol
Monoisotopic exact mass409.1559Da
Topological polar surface area94.09Ų
Calculated LogP (Wildman–Crippen)2.9402dimensionless
Molar refractivity (Wildman–Crippen)107.0833cm³/mol
Hydrogen-bond acceptors6count
Hydrogen-bond donors2count
Rotatable bonds (strict)11count
Heavy atoms28count
Heteroatoms8count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area165.9272Ų
Valence electrons154count
Radical electrons0count
Bertz complexity868.7497index
Balaban J1.8713index

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 Tamsulosin Sulfonic Acid

Qualification and safety assessment of Tamsulosin Sulfonic Acid

Explore toxicological qualification of Tamsulosin Sulfonic Acid and ICH M7 mutagenic impurity assessment of Tamsulosin Sulfonic Acid for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Tamsulosin Sulfonic Acid and acceptable intake and limit justification for Tamsulosin Sulfonic Acid. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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 Tamsulosin Sulfonic Acid

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