2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}pyridine-3-carboxylic acid

• ChemBase ID: 82742
• Molecular Formular: C14H12ClNO4S2
• Molecular Mass: 357.83238
• Monoisotopic Mass: 356.98962755
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)CCSc1ncccc1C(=O)O
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCSc1ncccc1C(=O)O
• InChI: InChI=1S/C14H12ClNO4S2/c15-10-3-5-11(6-4-10)22(19,20)9-8-21-13-12(14(17)18)2-1-7-16-13/h1-7H,8-9H2,(H,17,18)
• InChIKey: UQBJEHFNIQLGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(4-chlorobenzenesulfonyl)ethyl]sulfanyl}pyridine-3-carboxylic acid
• Synonyms: 2-({2-[(4-chlorophenyl)sulphonyl]ethyl}thio)nicotinic acid

Database IDs

• CAS Number: 175203-17-5
• MDL Number: MFCD00174229
• PubChem SID: 162069861
• PubChem CID: 2779032

CALCULATED PROPERTIES

• Acid pKa: 3.7024906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9315934
• LogD (pH = 7.4): -0.5485842
• Log P: 2.621054
• Molar Refractivity: 86.8337 cm^3
• Polarizability: 34.203506 Å^3
• Polar Surface Area: 84.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true