2-(carboxymethanesulfonyl)acetic acid

• ChemBase ID: 14503
• Molecular Formular: C4H6O6S
• Molecular Mass: 182.15184
• Monoisotopic Mass: 181.98850891
• SMILES: S(=O)(=O)(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C4H6O6S/c5-3(6)1-11(9,10)2-4(7)8/h1-2H2,(H,5,6)(H,7,8)
• InChIKey: WDYRPTWUNMHTJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carboxymethanesulfonyl)acetic acid
• IUPAC Traditional name: sulfonyldiacetic acid
• Synonyms: Carboxymethanesulfonyl-acetic acid

Database IDs

• MDL Number: MFCD00054503
• PubChem SID: 160977810
• PubChem CID: 261524

CALCULATED PROPERTIES

• Acid pKa: 2.5570037
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.490306
• LogD (pH = 7.4): -8.386718
• Log P: -1.4318699
• Molar Refractivity: 32.2042 cm^3
• Polarizability: 13.7749815 Å^3
• Polar Surface Area: 108.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false