2-(oxolan-2-ylmethanesulfonyl)propanoic acid

• ChemBase ID: 257691
• Molecular Formular: C8H14O5S
• Molecular Mass: 222.25876
• Monoisotopic Mass: 222.05619455
• SMILES: S(=O)(=O)(C(C(=O)O)C)CC1OCCC1
• Canonical SMILES: OC(=O)C(S(=O)(=O)CC1CCCO1)C
• InChI: InChI=1S/C8H14O5S/c1-6(8(9)10)14(11,12)5-7-3-2-4-13-7/h6-7H,2-5H2,1H3,(H,9,10)
• InChIKey: WYBYMZLWNLNYKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(oxolan-2-ylmethanesulfonyl)propanoic acid
• IUPAC Traditional name: 2-(oxolan-2-ylmethanesulfonyl)propanoic acid
• Synonyms: 2-[(tetrahydrofuran-2-ylmethyl)sulfonyl]propanoic acid

Database IDs

• MDL Number: MFCD09945188
• PubChem SID: 164313601
• PubChem CID: 24705763

CALCULATED PROPERTIES

• Acid pKa: 3.505743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.213031
• LogD (pH = 7.4): -3.6005406
• Log P: -0.2268783
• Molar Refractivity: 48.6206 cm^3
• Polarizability: 20.297657 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.322

Product Information

• Purity: 95%