(2S)-2-hydroxypropyl methanesulfonate

• ChemBase ID: 171224
• Molecular Formular: C4H10O4S
• Molecular Mass: 154.1848
• Monoisotopic Mass: 154.0299798
• SMILES: S(=O)(=O)(OC[C@@H](O)C)C
• Canonical SMILES: C[C@@H](COS(=O)(=O)C)O
• InChI: InChI=1S/C4H10O4S/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3/t4-/m0/s1
• InChIKey: CKQAPCVWBGOGEW-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxypropyl methanesulfonate
• IUPAC Traditional name: (2S)-2-hydroxypropyl methanesulfonate
• Synonyms: (2R)-1,2-Propanediol 1-Methanesulfonate; (2S)-2-Hydroxy-1-propyl Methanesulfonate

Database IDs

• CAS Number: 262423-83-6
• PubChem SID: 164227134
• PubChem CID: 13807471

CALCULATED PROPERTIES

• Acid pKa: 14.787319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8559398
• LogD (pH = 7.4): -0.85593987
• Log P: -0.8559398
• Molar Refractivity: 31.7249 cm^3
• Polarizability: 13.748143 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - H952599

Used in the preparation of labeled cocaine analogs.

REFERENCES

• Carroll, F.I., et al.: J. Med. Chem., 35, 2497 (1992)