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

• ChemBase编号: 664610
• 分子式: C16H12F3NO4S
• 平均质量: 371.3309896
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylsulfamoyl)-5-(3,4,5-trifluorophenyl)benzoic acid
• IUPAC传统名: 3-(cyclopropylsulfamoyl)-5-(3,4,5-trifluorophenyl)benzoic acid
• 别名: 5-[(cyclopropylamino)sulfonyl]-3',4',5'-trifluorobiphenyl-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6660662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1698374
• LogD (pH = 7.4): -0.3181397
• Log P: 3.0014312
• 摩尔折射率: 83.3654 cm^3
• 极化性: 32.88831 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.63
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4