3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid

• ChemBase ID: 6181
• Molecular Formular: C11H8ClNO4S2
• Molecular Mass: 317.76852
• Monoisotopic Mass: 316.95832742
• SMILES: N(c1ccc(cc1)Cl)S(=O)(=O)c1c(scc1)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
• InChIKey: YRWKEEDITQJPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID; 3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD01763653
• PubChem SID: 160969606; 99445044
• PubChem CID: 446853

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0619457
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.22748941
• LogD (pH = 7.4): -1.0729129
• Log P: 2.63542
• Molar Refractivity: 71.8411 cm^3
• Polarizability: 28.278725 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.0
• LOG S: -4.2
• Solubility (Water): 1.99e-02 g/l

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.295

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08573

Drug information: experimental