3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase编号: 5930
• 分子式: C11H8N2O6S2
• 平均质量: 328.32102
• 单一同位素质量: 327.98237799
• SMILES: N(c1cccc(c1)[N+](=O)[O-])S(=O)(=O)c1c(scc1)C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
• InChIKey: CITCNTPVKZFUAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC传统名: 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
• 别名: 3-{[(3-NITROANILINE]SULFONYL}THIOPHENE-2-CARBOXYLIC ACID

登记号

• PubChem SID: 99444777; 160969355
• PubChem CID: 657105

理论计算性质

JChem

• Acid pKa: 3.0618865
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.43848202
• LogD (pH = 7.4): -1.8161271
• Log P: 1.9713596
• 摩尔折射率: 74.361 cm^3
• 极化性: 28.38032 Å^3
• 极化表面积: 129.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.03
• LOG S: -4.67
• 溶解度: 6.98e-03 g/l

详细说明

DrugBank - DB08306

Drug information: experimental