methyl 5-sulfamoylthiophene-2-carboxylate

• ChemBase ID: 261356
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: S(=O)(=O)(c1sc(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccc(s1)S(=O)(=O)N
• InChI: InChI=1S/C6H7NO4S2/c1-11-6(8)4-2-3-5(12-4)13(7,9)10/h2-3H,1H3,(H2,7,9,10)
• InChIKey: NAMOJFQLKDRNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-sulfamoylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-sulfamoylthiophene-2-carboxylate
• Synonyms: methyl 5-sulfamoylthiophene-2-carboxylate

Database IDs

• MDL Number: MFCD12912868
• PubChem SID: 164317266
• PubChem CID: 13425727

CALCULATED PROPERTIES

• Acid pKa: 8.370553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6611129
• LogD (pH = 7.4): 0.6227452
• Log P: 0.66163087
• Molar Refractivity: 46.291 cm^3
• Polarizability: 18.968962 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 0.472

Product Information

• Purity: 95%