3-sulfamoylpropanoic acid

• ChemBase ID: 69244
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: C(=O)(CCS(=O)(=O)N)O
• Canonical SMILES: OC(=O)CCS(=O)(=O)N
• InChI: InChI=1S/C3H7NO4S/c4-9(7,8)2-1-3(5)6/h1-2H2,(H,5,6)(H2,4,7,8)
• InChIKey: GORVWJURYPIBBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfamoylpropanoic acid
• IUPAC Traditional name: 3-sulfamoylpropanoic acid
• Synonyms: 3-Sulfamoyl-Propanoic acid; 3-(Aminosulfonyl)propanoic acid

Database IDs

• CAS Number: 15441-10-8
• MDL Number: MFCD09971516
• PubChem SID: 162034972
• PubChem CID: 21718767

CALCULATED PROPERTIES

• Acid pKa: 3.398229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7573323
• LogD (pH = 7.4): -5.071478
• Log P: -1.6680642
• Molar Refractivity: 28.9747 cm^3
• Polarizability: 12.374791 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): -1.488

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; min 97%