2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

• ChemBase编号: 4973
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: C1Cc2c(CC1)c(c(cc2)NS(=O)(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c(ccc2c1CCCC2)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)
• InChIKey: RRXVUYHFDBLTEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• IUPAC传统名: 2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
• 别名: 2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

登记号

• PubChem SID: 99443793; 160968405
• PubChem CID: 6102685

理论计算性质

JChem

• Acid pKa: 4.0702043
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1280513
• LogD (pH = 7.4): 0.3935443
• Log P: 3.5707483
• 摩尔折射率: 87.6286 cm^3
• 极化性: 34.017605 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.03
• LOG S: -4.07
• 溶解度: 2.82e-02 g/l

详细说明

DrugBank - DB07322

Drug information: experimental