2-methanesulfonamidopropanoic acid

• ChemBase ID: 57947
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(NC(C(=O)O)C)C
• Canonical SMILES: OC(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C4H9NO4S/c1-3(4(6)7)5-10(2,8)9/h3,5H,1-2H3,(H,6,7)
• InChIKey: IVSHKPMKSXBARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamidopropanoic acid
• IUPAC Traditional name: 2-methanesulfonamidopropanoic acid
• Synonyms: N-(Methylsulfonyl)alanine; 2-methanesulfonamidopropanoic acid

Database IDs

• CAS Number: 879123-60-1
• MDL Number: MFCD07403634
• PubChem SID: 162062710
• PubChem CID: 13443844

CALCULATED PROPERTIES

• Acid pKa: 3.1338139
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.604032
• LogD (pH = 7.4): -4.7211595
• Log P: -1.2648259
• Molar Refractivity: 33.5421 cm^3
• Polarizability: 14.1665325 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): -0.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%