methyl 4-sulfamoylthiophene-3-carboxylate

• ChemBase ID: 276056
• Molecular Formular: C6H7NO4S2
• Molecular Mass: 221.25408
• Monoisotopic Mass: 220.98164971
• SMILES: c1(S(=O)(=O)N)c(C(=O)OC)csc1
• Canonical SMILES: COC(=O)c1cscc1S(=O)(=O)N
• InChI: InChI=1S/C6H7NO4S2/c1-11-6(8)4-2-12-3-5(4)13(7,9)10/h2-3H,1H3,(H2,7,9,10)
• InChIKey: BMRZKWAGTSKCLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-sulfamoylthiophene-3-carboxylate
• IUPAC Traditional name: methyl 4-sulfamoylthiophene-3-carboxylate
• Synonyms: methyl 4-sulfamoylthiophene-3-carboxylate

Database IDs

• MDL Number: MFCD01760864
• PubChem SID: 164331966
• PubChem CID: 3042284

CALCULATED PROPERTIES

• Acid pKa: 8.944217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.36305717
• LogD (pH = 7.4): 0.35237744
• Log P: 0.3631955
• Molar Refractivity: 47.347 cm^3
• Polarizability: 18.956041 Å^3
• Polar Surface Area: 86.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.228

Product Information

• Purity: 95%