5-(methanesulfonylmethyl)oxolane-2-carboxylic acid

• ChemBase ID: 281988
• Molecular Formular: C7H12O5S
• Molecular Mass: 208.23218
• Monoisotopic Mass: 208.04054448
• SMILES: S(=O)(=O)(CC1OC(C(=O)O)CC1)C
• Canonical SMILES: OC(=O)C1CCC(O1)CS(=O)(=O)C
• InChI: InChI=1S/C7H12O5S/c1-13(10,11)4-5-2-3-6(12-5)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
• InChIKey: PDPDZOOAVRIGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methanesulfonylmethyl)oxolane-2-carboxylic acid
• IUPAC Traditional name: 5-(methanesulfonylmethyl)oxolane-2-carboxylic acid
• Synonyms: 5-(methanesulfonylmethyl)oxolane-2-carboxylic acid

Database IDs

• MDL Number: MFCD16547806
• PubChem SID: 180667519
• PubChem CID: 47003641

CALCULATED PROPERTIES

• Acid pKa: 3.234862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2847352
• LogD (pH = 7.4): -4.479358
• Log P: -1.0402539
• Molar Refractivity: 44.121 cm^3
• Polarizability: 18.48772 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.027

Product Information

• Purity: 95%