3-amino-4-(4-chlorobenzenesulfonyl)thiophene-2-carboxylic acid

• ChemBase ID: 74681
• Molecular Formular: C11H8ClNO4S2
• Molecular Mass: 317.76852
• Monoisotopic Mass: 316.95832742
• SMILES: s1c(c(c(c1)S(=O)(=O)c1ccc(cc1)Cl)N)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)c1csc(c1N)C(=O)O
• InChI: InChI=1S/C11H8ClNO4S2/c12-6-1-3-7(4-2-6)19(16,17)8-5-18-10(9(8)13)11(14)15/h1-5H,13H2,(H,14,15)
• InChIKey: MNBSBKFCJJWHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-(4-chlorobenzenesulfonyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-amino-4-(4-chlorobenzenesulfonyl)thiophene-2-carboxylic acid
• Synonyms: 3-Amino-2-carboxy-4-[(4-chlorophenyl)sulphonyl]thiophene; 3-Amino-4-[(4-chlorophenyl)sulphonyl]thiophene-2-carboxylic acid

Database IDs

• CAS Number: 175201-47-5
• MDL Number: MFCD00173768
• PubChem SID: 162039600
• PubChem CID: 10519560

CALCULATED PROPERTIES

• Acid pKa: 4.0423737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4548194
• LogD (pH = 7.4): -0.21059959
• Log P: 2.9236634
• Molar Refractivity: 73.2415 cm^3
• Polarizability: 28.583078 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold