2-sulfamoylacetic acid

• ChemBase ID: 255335
• Molecular Formular: C2H5NO4S
• Molecular Mass: 139.1304
• Monoisotopic Mass: 138.99392865
• SMILES: S(=O)(=O)(CC(=O)O)N
• Canonical SMILES: OC(=O)CS(=O)(=O)N
• InChI: InChI=1S/C2H5NO4S/c3-8(6,7)1-2(4)5/h1H2,(H,4,5)(H2,3,6,7)
• InChIKey: FUYOZIVWKHUWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfamoylacetic acid
• IUPAC Traditional name: sulfamoylacetic acid
• Synonyms: (aminosulfonyl)acetic acid

Database IDs

• MDL Number: MFCD09971539
• PubChem SID: 164311245
• PubChem CID: 11083961

CALCULATED PROPERTIES

• Acid pKa: 2.8837032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.1679983
• LogD (pH = 7.4): -5.087588
• Log P: -1.6006986
• Molar Refractivity: 24.5229 cm^3
• Polarizability: 10.595339 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -1.466

Product Information

• Purity: 95%