3-[4-(2-carboxyethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 748578
• Molecular Formular: C20H21NO6S
• Molecular Mass: 403.44884
• Monoisotopic Mass: 403.1089584
• SMILES: S(=O)(=O)(c1cc(C(=O)O)cc(c1)c1ccc(cc1)CCC(=O)O)N1CCCC1
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O
• InChI: InChI=1S/C20H21NO6S/c22-19(23)8-5-14-3-6-15(7-4-14)16-11-17(20(24)25)13-18(12-16)28(26,27)21-9-1-2-10-21/h3-4,6-7,11-13H,1-2,5,8-10H2,(H,22,23)(H,24,25)
• InChIKey: NATNNTNVWDXOPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-carboxyethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-[4-(2-carboxyethyl)phenyl]-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 4'-(2-carboxyethyl)-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5420885
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17980495
• LogD (pH = 7.4): -3.3894942
• Log P: 2.8195515
• Molar Refractivity: 103.8513 cm^3
• Polarizability: 41.564926 Å^3
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.43
• LOG S: -4.67
• Polar Surface Area: 111.98 Å^2
• Rotatable Bonds: 6