2-hydroxypropyl methanesulfonate

• ChemBase ID: 171225
• Molecular Formular: C4H10O4S
• Molecular Mass: 154.1848
• Monoisotopic Mass: 154.0299798
• SMILES: S(=O)(=O)(OCC(O)C)C
• Canonical SMILES: CC(COS(=O)(=O)C)O
• InChI: InChI=1S/C4H10O4S/c1-4(5)3-8-9(2,6)7/h4-5H,3H2,1-2H3
• InChIKey: CKQAPCVWBGOGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113391-95-0
• PubChem SID: 164227135
• PubChem CID: 13807473

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

DETAILS

Toronto Research Chemicals - H952600

Used in the preparation of labeled cocaine analogs.

REFERENCES

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