3-(5-fluoro-2-methoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid

• ChemBase ID: 496170
• Molecular Formular: C17H18FNO6S
• Molecular Mass: 383.3913232
• Monoisotopic Mass: 383.08388652
• SMILES: S(=O)(=O)(c1cc(c2c(ccc(c2)F)OC)cc(C(=O)O)c1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1cc(cc(c1)c1cc(F)ccc1OC)C(=O)O
• InChI: InChI=1S/C17H18FNO6S/c1-24-6-5-19-26(22,23)14-8-11(7-12(9-14)17(20)21)15-10-13(18)3-4-16(15)25-2/h3-4,7-10,19H,5-6H2,1-2H3,(H,20,21)
• InChIKey: KLMNIAQAWHIKPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoro-2-methoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 3-(5-fluoro-2-methoxyphenyl)-5-[(2-methoxyethyl)sulfamoyl]benzoic acid
• Synonyms: 5'-fluoro-2'-methoxy-5-{[(2-methoxyethyl)amino]sulfonyl}biphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.655436
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.20395607
• LogD (pH = 7.4): -1.2778469
• Log P: 2.0458162
• Molar Refractivity: 93.2281 cm^3
• Polarizability: 37.35477 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.76
• LOG S: -4.35
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7