3-methanesulfonamidopropanoic acid

• ChemBase ID: 57945
• Molecular Formular: C4H9NO4S
• Molecular Mass: 167.18356
• Monoisotopic Mass: 167.02522877
• SMILES: S(=O)(=O)(NCCC(=O)O)C
• Canonical SMILES: OC(=O)CCNS(=O)(=O)C
• InChI: InChI=1S/C4H9NO4S/c1-10(8,9)5-3-2-4(6)7/h5H,2-3H2,1H3,(H,6,7)
• InChIKey: WWQSOJVZBSHWEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonamidopropanoic acid
• IUPAC Traditional name: 3-methanesulfonamidopropanoic acid
• Synonyms: N-(Methylsulfonyl)-beta-alanine; 3-[(methylsulfonyl)amino]propanoic acid

Database IDs

• CAS Number: 105611-92-5
• MDL Number: MFCD06434734
• PubChem SID: 162062708
• PubChem CID: 6502032

CALCULATED PROPERTIES

• Acid pKa: 3.598884
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4930117
• LogD (pH = 7.4): -4.9400277
• Log P: -1.5965774
• Molar Refractivity: 33.7476 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: 91 - 93°C
• Hydrophobicity(logP): -0.828

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%