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

• ChemBase ID: 825842
• Molecular Formular: C18H17NO6S
• Molecular Mass: 375.39568
• Monoisotopic Mass: 375.07765827
• SMILES: S(=O)(=O)(c1cc(c2c(C(=O)O)cccc2)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)N1CCCC1)c1ccccc1C(=O)O
• InChI: InChI=1S/C18H17NO6S/c20-17(21)13-9-12(15-5-1-2-6-16(15)18(22)23)10-14(11-13)26(24,25)19-7-3-4-8-19/h1-2,5-6,9-11H,3-4,7-8H2,(H,20,21)(H,22,23)
• InChIKey: IXMXLJJJTGUZPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3623953
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2680826
• LogD (pH = 7.4): -4.2414303
• Log P: 2.3948174
• Molar Refractivity: 95.1989 cm^3
• Polarizability: 37.87588 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: 2.83
• LOG S: -4.35
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 4