(3S)-oxolane-3-carboxylic acid

• ChemBase ID: 797746
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O1C[C@H](CC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1COCC1
• InChI: InChI=1S/C5H8O3/c6-5(7)4-1-2-8-3-4/h4H,1-3H2,(H,6,7)/t4-/m0/s1
• InChIKey: BOTREHHXSQGWTR-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-oxolane-3-carboxylic acid
• IUPAC Traditional name: (3S)-oxolane-3-carboxylic acid
• Synonyms: (S)-Tetrahydro-3-furancarboxylic acid

Database IDs

• CAS Number: 168395-26-4

CALCULATED PROPERTIES

• Acid pKa: 4.2005324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4091827
• LogD (pH = 7.4): -3.1240952
• Log P: -0.09100112
• Molar Refractivity: 26.6394 cm^3
• Polarizability: 10.524128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%