3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid

• ChemBase ID: 255168
• Molecular Formular: C14H13NO4S2
• Molecular Mass: 323.38732
• Monoisotopic Mass: 323.0285999
• SMILES: S(=O)(=O)(N1Cc2c(scc2)CC1)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C14H13NO4S2/c16-14(17)10-2-1-3-12(8-10)21(18,19)15-6-4-13-11(9-15)5-7-20-13/h1-3,5,7-8H,4,6,9H2,(H,16,17)
• InChIKey: KOKBEXZEABMYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid
• IUPAC Traditional name: 3-{4H,6H,7H-thieno[3,2-c]pyridine-5-sulfonyl}benzoic acid
• Synonyms: 3-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-ylsulfonyl)benzoic acid

Database IDs

• MDL Number: MFCD09050829
• PubChem SID: 164311078
• PubChem CID: 16778344

CALCULATED PROPERTIES

• Acid pKa: 3.7443101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60545903
• LogD (pH = 7.4): -0.9256205
• Log P: 2.3614547
• Molar Refractivity: 80.188 cm^3
• Polarizability: 31.056725 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 2.954

Product Information

• Purity: 95%