5-methyl-4-sulfamoylthiophene-2-carboxylic acid

• ChemBase ID: 270799
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: c1(S(=O)(=O)N)cc(sc1C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C6H7NO4S2/c1-3-5(13(7,10)11)2-4(12-3)6(8)9/h2H,1H3,(H,8,9)(H2,7,10,11)
• InChIKey: QPLDJRXZMMYDCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-sulfamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-sulfamoylthiophene-2-carboxylic acid
• Synonyms: 5-methyl-4-sulfamoylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD17976993
• PubChem SID: 164326709
• PubChem CID: 50987630

CALCULATED PROPERTIES

• Acid pKa: 3.339988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3492532
• LogD (pH = 7.4): -2.622917
• Log P: 0.79560167
• Molar Refractivity: 47.4183 cm^3
• Polarizability: 18.662502 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 0.704

Product Information

• Purity: 95%