4-(2-cyanobenzenesulfonamidomethyl)benzoic acid

• ChemBase ID: 242098
• Molecular Formular: C15H12N2O4S
• Molecular Mass: 316.33178
• Monoisotopic Mass: 316.05177787
• SMILES: S(=O)(=O)(c1c(C#N)cccc1)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H12N2O4S/c16-9-13-3-1-2-4-14(13)22(20,21)17-10-11-5-7-12(8-6-11)15(18)19/h1-8,17H,10H2,(H,18,19)
• InChIKey: UYGSOUWARRAXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-cyanobenzenesulfonamidomethyl)benzoic acid
• IUPAC Traditional name: 4-(2-cyanobenzenesulfonamidomethyl)benzoic acid
• Synonyms: 4-({[(2-cyanophenyl)sulfonyl]amino}methyl)benzoic acid

Database IDs

• MDL Number: MFCD06368267
• PubChem SID: 164298008
• PubChem CID: 2443715

CALCULATED PROPERTIES

• Acid pKa: 4.0651207
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.59398776
• LogD (pH = 7.4): -1.0833343
• Log P: 2.0411048
• Molar Refractivity: 80.703 cm^3
• Polarizability: 31.239342 Å^3
• Polar Surface Area: 107.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.567

Product Information

• Purity: 95%