2-chloro-5-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid

• ChemBase编号: 233414
• 分子式: C17H13ClF3NO4S
• 平均质量: 419.8026296
• 单一同位素质量: 419.02059124
• SMILES: S(=O)(=O)(N(c1cc(C(F)(F)F)ccc1)CC=C)c1cc(C(=O)O)c(cc1)Cl
• Canonical SMILES: C=CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)Cl)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13ClF3NO4S/c1-2-8-22(12-5-3-4-11(9-12)17(19,20)21)27(25,26)13-6-7-15(18)14(10-13)16(23)24/h2-7,9-10H,1,8H2,(H,23,24)
• InChIKey: COOBROPSWFWZKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• IUPAC传统名: 2-chloro-5-[(prop-2-en-1-yl)[3-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
• 别名: 5-({allyl[3-(trifluoromethyl)phenyl]amino}sulfonyl)-2-chlorobenzoic acid

登记号

• MDL号: MFCD03960517
• PubChem SID: 164289324
• PubChem CID: 2374172

理论计算性质

• Acid pKa: 2.7392156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.862088
• LogD (pH = 7.4): 1.0568025
• Log P: 4.555313
• 摩尔折射率: 94.9843 cm^3
• 极化性: 35.986996 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.817

产品相关信息

• 纯度: 95%