2-(methylsulfamoyl)acetic acid

• ChemBase ID: 261932
• Molecular Formular: C3H7NO4S
• Molecular Mass: 153.15698
• Monoisotopic Mass: 153.00957871
• SMILES: S(=O)(=O)(CC(=O)O)NC
• Canonical SMILES: CNS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C3H7NO4S/c1-4-9(7,8)2-3(5)6/h4H,2H2,1H3,(H,5,6)
• InChIKey: YSUWQECDOMVAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11168963
• PubChem SID: 164317842
• PubChem CID: 20769663

CALCULATED PROPERTIES

• Acid pKa: 3.129794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7199748
• LogD (pH = 7.4): -4.834022
• Log P: -1.3770225
• Molar Refractivity: 29.4196 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: 119 - 121°C
• Hydrophobicity(logP): -0.786

Product Information

• Purity: 95%