2-(oxolan-2-ylmethanesulfonyl)acetic acid

• ChemBase ID: 269377
• Molecular Formular: C7H12O5S
• Molecular Mass: 208.23218
• Monoisotopic Mass: 208.04054448
• SMILES: S(=O)(=O)(CC(=O)O)CC1OCCC1
• Canonical SMILES: OC(=O)CS(=O)(=O)CC1CCCO1
• InChI: InChI=1S/C7H12O5S/c8-7(9)5-13(10,11)4-6-2-1-3-12-6/h6H,1-5H2,(H,8,9)
• InChIKey: YWSPLXMXPITWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethanesulfonyl)acetic acid
• IUPAC Traditional name: oxolan-2-ylmethanesulfonylacetic acid
• Synonyms: 2-[(oxolan-2-ylmethane)sulfonyl]acetic acid

Database IDs

• MDL Number: MFCD09929832
• PubChem SID: 164325287
• PubChem CID: 24691557

CALCULATED PROPERTIES

• Acid pKa: 3.424442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.8598258
• LogD (pH = 7.4): -4.1922493
• Log P: -0.79564255
• Molar Refractivity: 44.1267 cm^3
• Polarizability: 18.48772 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.207

Product Information

• Purity: 95%