2-(ethanesulfonyl)acetic acid

• ChemBase ID: 33576
• Molecular Formular: C4H8O4S
• Molecular Mass: 152.16892
• Monoisotopic Mass: 152.01432974
• SMILES: S(=O)(=O)(CC(=O)O)CC
• Canonical SMILES: CCS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C4H8O4S/c1-2-9(7,8)3-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: XTKCDFOXCDJUGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethanesulfonyl)acetic acid
• IUPAC Traditional name: (ethanesulfonyl)acetic acid
• Synonyms: (Ethylsulfonyl)acetic acid; 2-(ethanesulfonyl)acetic acid

Database IDs

• CAS Number: 141811-44-1
• MDL Number: MFCD09864550
• PubChem SID: 160996883
• PubChem CID: 21407722

CALCULATED PROPERTIES

• Acid pKa: 3.2446783
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0926433
• LogD (pH = 7.4): -4.2946672
• Log P: -0.8574236
• Molar Refractivity: 31.0342 cm^3
• Polarizability: 12.99272 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): -0.622

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%