3-(azepane-1-sulfonyl)-5-(2-carboxyphenyl)benzoic acid

• ChemBase ID: 478750
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: S(=O)(=O)(c1cc(c2c(C(=O)O)cccc2)cc(C(=O)O)c1)N1CCCCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCCCC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C20H21NO6S/c22-19(23)15-11-14(17-7-3-4-8-18(17)20(24)25)12-16(13-15)28(26,27)21-9-5-1-2-6-10-21/h3-4,7-8,11-13H,1-2,5-6,9-10H2,(H,22,23)(H,24,25)
• InChIKey: GJEKICYAPXHXSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azepane-1-sulfonyl)-5-(2-carboxyphenyl)benzoic acid
• IUPAC Traditional name: 3-(azepane-1-sulfonyl)-5-(2-carboxyphenyl)benzoic acid
• Synonyms: 5'-(azepan-1-ylsulfonyl)biphenyl-2,3'-dicarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3623953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.3789453
• LogD (pH = 7.4): -3.352293
• Log P: 3.2839546
• Molar Refractivity: 104.4009 cm^3
• Polarizability: 41.545216 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.96
• LOG S: -5.52
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4