3-(cyclopropylsulfamoyl)-5-(3,4,5-trifluorophenyl)benzoic acid

• ChemBase ID: 664610
• Molecular Formular: C16H12F3NO4S
• Molecular Mass: 371.3309896
• Monoisotopic Mass: 371.04391353
• SMILES: S(=O)(=O)(c1cc(c2cc(c(c(c2)F)F)F)cc(C(=O)O)c1)NC1CC1
• Canonical SMILES: OC(=O)c1cc(cc(c1)S(=O)(=O)NC1CC1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C16H12F3NO4S/c17-13-6-9(7-14(18)15(13)19)8-3-10(16(21)22)5-12(4-8)25(23,24)20-11-1-2-11/h3-7,11,20H,1-2H2,(H,21,22)
• InChIKey: NLVYGVYUNGWWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylsulfamoyl)-5-(3,4,5-trifluorophenyl)benzoic acid
• IUPAC Traditional name: 3-(cyclopropylsulfamoyl)-5-(3,4,5-trifluorophenyl)benzoic acid
• Synonyms: 5-[(cyclopropylamino)sulfonyl]-3',4',5'-trifluorobiphenyl-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6660662
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1698374
• LogD (pH = 7.4): -0.3181397
• Log P: 3.0014312
• Molar Refractivity: 83.3654 cm^3
• Polarizability: 32.88831 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.19
• LOG S: -4.63
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4