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

• ChemBase ID: 267102
• Molecular Formular: C12H11NO4S2
• Molecular Mass: 297.35004
• Monoisotopic Mass: 297.01294984
• SMILES: S(=O)(=O)(c1c(C(=O)O)scc1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O
• InChI: InChI=1S/C12H11NO4S2/c1-8-2-4-9(5-3-8)13-19(16,17)10-6-7-18-11(10)12(14)15/h2-7,13H,1H3,(H,14,15)
• InChIKey: GHNLVOMDZQUOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
• Synonyms: 3-[(4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD09455231
• PubChem SID: 164323012
• PubChem CID: 17221148

CALCULATED PROPERTIES

• Acid pKa: 3.0619726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13764647
• LogD (pH = 7.4): -1.1186444
• Log P: 2.5447967
• Molar Refractivity: 72.0775 cm^3
• Polarizability: 28.086573 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.057

Product Information

• Purity: 95%