4-methoxy-5-sulfamoylthiophene-2-carboxylic acid

• ChemBase ID: 236472
• Molecular Formular: C6H7NO5S2
• Molecular Mass: 237.25348
• Monoisotopic Mass: 236.97656433
• SMILES: c1(S(=O)(=O)N)sc(cc1OC)C(=O)O
• Canonical SMILES: COc1cc(sc1S(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C6H7NO5S2/c1-12-3-2-4(5(8)9)13-6(3)14(7,10)11/h2H,1H3,(H,8,9)(H2,7,10,11)
• InChIKey: BEMBWMDHHYCANW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22196596
• PubChem SID: 164292382
• PubChem CID: 71755721

CALCULATED PROPERTIES

• Acid pKa: 3.222919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0977497
• LogD (pH = 7.4): -3.2946842
• Log P: 0.15806557
• Molar Refractivity: 47.9851 cm^3
• Polarizability: 19.503178 Å^3
• Polar Surface Area: 106.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): -0.231

Product Information

• Purity: 95%