2-methanesulfonamidoacetic acid

• ChemBase ID: 31526
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: S(=O)(=O)(NCC(=O)O)C
• Canonical SMILES: OC(=O)CNS(=O)(=O)C
• InChI: InChI=1S/C3H7NO4S/c1-9(7,8)4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
• InChIKey: LTZMAQOKPJMBRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonamidoacetic acid
• IUPAC Traditional name: methanesulfonamidoacetic acid
• Synonyms: Methanesulfonylamino-acetic acid; N-(Methylsulfonyl)glycine; N-(methylsulfonyl)glycine; [(methylsulfonyl)amino]acetic acid

Database IDs

• CAS Number: 35688-18-7
• MDL Number: MFCD00069044
• PubChem SID: 160994833
• PubChem CID: 3151236

CALCULATED PROPERTIES

• Acid pKa: 2.9782135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.3159747
• LogD (pH = 7.4): -5.3106737
• Log P: -1.8335901
• Molar Refractivity: 29.0482 cm^3
• Polarizability: 12.374791 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.786

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C3H7NO4S

DETAILS

Sigma Aldrich - CBR00180

Other Notes
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