3-methyl-5-sulfamoylthiophene-2-carboxylic acid

• ChemBase ID: 265510
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: c1(S(=O)(=O)N)sc(c(c1)C)C(=O)O
• Canonical SMILES: OC(=O)c1sc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO4S2/c1-3-2-4(13(7,10)11)12-5(3)6(8)9/h2H,1H3,(H,8,9)(H2,7,10,11)
• InChIKey: GPBSXYJGJLBVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-sulfamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-sulfamoylthiophene-2-carboxylic acid
• Synonyms: 3-methyl-5-sulfamoylthiophene-2-carboxylic acid

Database IDs

• MDL Number: MFCD11640392
• PubChem SID: 164321420
• PubChem CID: 43314426

CALCULATED PROPERTIES

• Acid pKa: 3.0858815
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5545902
• LogD (pH = 7.4): -2.6409886
• Log P: 0.82915825
• Molar Refractivity: 46.5631 cm^3
• Polarizability: 18.665943 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): 0.404

Product Information

• Purity: 95%