methyl 3-sulfamoylthiophene-2-carboxylate

• ChemBase ID: 33882
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: c1(S(=O)(=O)N)c(C(=O)OC)scc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C6H7NO4S2/c1-11-6(8)5-4(2-3-12-5)13(7,9)10/h2-3H,1H3,(H2,7,9,10)
• InChIKey: PMXNPOJHBQDJKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-sulfamoylthiophene-2-carboxylate
• IUPAC Traditional name: methyl 3-sulfamoylthiophene-2-carboxylate
• Synonyms: Methyl 3-(aminosulfonyl)thiophene-2-carboxylate

Database IDs

• CAS Number: 59337-93-8
• MDL Number: MFCD01760863
• PubChem SID: 160997189
• PubChem CID: 101012

CALCULATED PROPERTIES

• Acid pKa: 8.773446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49543
• LogD (pH = 7.4): 0.4797245
• Log P: 0.4956349
• Molar Refractivity: 47.1311 cm^3
• Polarizability: 18.961975 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.472

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%