3-(2,5-dimethoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 834773
• Molecular Formular: C19H21NO6S
• Molecular Mass: 391.43814
• Monoisotopic Mass: 391.1089584
• SMILES: S(=O)(=O)(c1cc(c2c(ccc(c2)OC)OC)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O)OC
• InChI: InChI=1S/C19H21NO6S/c1-25-15-5-6-18(26-2)17(12-15)13-9-14(19(21)22)11-16(10-13)27(23,24)20-7-3-4-8-20/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,22)
• InChIKey: TZGWYYJWVKGOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.654719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.57934815
• LogD (pH = 7.4): -0.9012607
• Log P: 2.421892
• Molar Refractivity: 100.8691 cm^3
• Polarizability: 40.56555 Å^3
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.29
• LOG S: -4.86
• Polar Surface Area: 93.14 Å^2
• Rotatable Bonds: 5