2-ethanesulfonamidoacetic acid

• ChemBase ID: 254625
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(NCC(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)NCC(=O)O
• InChI: InChI=1S/C4H9NO4S/c1-2-10(8,9)5-3-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChIKey: BIMGNSFDPAFWTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethanesulfonamidoacetic acid
• IUPAC Traditional name: ethanesulfonamidoacetic acid
• Synonyms: [(ethylsulfonyl)amino]acetic acid

Database IDs

• MDL Number: MFCD08444876
• PubChem SID: 164310535
• PubChem CID: 16228311

CALCULATED PROPERTIES

• Acid pKa: 3.1790538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6215317
• LogD (pH = 7.4): -4.7735896
• Log P: -1.324593
• Molar Refractivity: 33.9206 cm^3
• Polarizability: 14.1665325 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): -0.257

Product Information

• Purity: 95%