(2S)-2-(methanesulfonyloxy)propanoic acid

• ChemBase ID: 797361
• Molecular Formular: C4H8O5S
• Molecular Mass: 168.16832
• Monoisotopic Mass: 168.00924436
• SMILES: C(=O)([C@H](C)OS(=O)(=O)C)O
• Canonical SMILES: OC(=O)[C@@H](OS(=O)(=O)C)C
• InChI: InChI=1S/C4H8O5S/c1-3(4(5)6)9-10(2,7)8/h3H,1-2H3,(H,5,6)/t3-/m0/s1
• InChIKey: LFMBKSRGQHUJKP-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(methanesulfonyloxy)propanoic acid
• IUPAC Traditional name: (2S)-2-(methanesulfonyloxy)propanoic acid
• Synonyms: (S)-2-((Methylsulfonyl)oxy)propanoic acid

Database IDs

• CAS Number: 66423-08-3

CALCULATED PROPERTIES

• Acid pKa: 2.9113886
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0782802
• LogD (pH = 7.4): -4.019877
• Log P: -0.5356653
• Molar Refractivity: 31.5923 cm^3
• Polarizability: 13.777641 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%