2-(2-methoxyethanesulfonyl)acetic acid

• ChemBase ID: 257490
• Molecular Formular: C5H10O5S
• Molecular Mass: 182.1949
• Monoisotopic Mass: 182.02489442
• SMILES: S(=O)(=O)(CC(=O)O)CCOC
• Canonical SMILES: COCCS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C5H10O5S/c1-10-2-3-11(8,9)4-5(6)7/h2-4H2,1H3,(H,6,7)
• InChIKey: FHKVYASZVLDEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethanesulfonyl)acetic acid
• IUPAC Traditional name: (2-methoxyethanesulfonyl)acetic acid
• Synonyms: [(2-methoxyethyl)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD09946461
• PubChem SID: 164313400
• PubChem CID: 24706954

CALCULATED PROPERTIES

• Acid pKa: 3.306991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4374256
• LogD (pH = 7.4): -4.6858177
• Log P: -1.2612071
• Molar Refractivity: 36.9155 cm^3
• Polarizability: 15.571926 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.746

Product Information

• Purity: 95%