3-(5-fluoro-2-methoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid

• ChemBase ID: 610675
• Molecular Formular: C18H18FNO5S
• Molecular Mass: 379.4026232
• Monoisotopic Mass: 379.0889719
• SMILES: S(=O)(=O)(c1cc(c2c(ccc(c2)F)OC)cc(C(=O)O)c1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1c1cc(cc(c1)S(=O)(=O)N1CCCC1)C(=O)O)F
• InChI: InChI=1S/C18H18FNO5S/c1-25-17-5-4-14(19)11-16(17)12-8-13(18(21)22)10-15(9-12)26(23,24)20-6-2-3-7-20/h4-5,8-11H,2-3,6-7H2,1H3,(H,21,22)
• InChIKey: VLUYNMAJETVCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• IUPAC Traditional name: 3-(5-fluoro-2-methoxyphenyl)-5-(pyrrolidine-1-sulfonyl)benzoic acid
• Synonyms: 5'-fluoro-2'-methoxy-5-(pyrrolidin-1-ylsulfonyl)biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.87952393
• LogD (pH = 7.4): -0.6009647
• Log P: 2.7222652
• Molar Refractivity: 94.6223 cm^3
• Polarizability: 37.73892 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6545146
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 3.57
• LOG S: -5.01
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1