3-sulfamoylthiophene-2-carboxylic acid

• ChemBase ID: 28502
• Molecular Formular: C5H5NO4S2
• Molecular Mass: 207.2275
• Monoisotopic Mass: 206.96599965
• SMILES: c1(S(=O)(=O)N)c(C(=O)O)scc1
• Canonical SMILES: OC(=O)c1sccc1S(=O)(=O)N
• InChI: InChI=1S/C5H5NO4S2/c6-12(9,10)3-1-2-11-4(3)5(7)8/h1-2H,(H,7,8)(H2,6,9,10)
• InChIKey: NRAVSUNXRBRPRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfamoylthiophene-2-carboxylic acid
• IUPAC Traditional name: 3-sulfamoylthiophene-2-carboxylic acid
• Synonyms: 3-(aminosulfonyl)-2-thiophenecarboxylic acid; 3-(Aminosulfonyl)thiophene-2-carboxylic acid

Database IDs

• CAS Number: 59337-97-2
• MDL Number: MFCD01760861
• PubChem SID: 160991809
• PubChem CID: 3042286

CALCULATED PROPERTIES

• Acid pKa: 3.0659575
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2523658
• LogD (pH = 7.4): -3.318122
• Log P: 0.14974086
• Molar Refractivity: 42.362 cm^3
• Polarizability: 16.935793 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.205

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%