propan-2-yl methanesulfonate

• ChemBase ID: 294910
• Molecular Formular: C4H10O3S
• Molecular Mass: 138.1854
• Monoisotopic Mass: 138.03506518
• SMILES: CS(=O)(=O)OC(C)C
• Canonical SMILES: CC(OS(=O)(=O)C)C
• InChI: InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
• InChIKey: SWWHCQCMVCPLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl methanesulfonate
• IUPAC Traditional name: isopropylmethanesulfonate
• Synonyms: Isopropyl methanesulfonate

Database IDs

• CAS Number: 926-06-7
• MDL Number: MFCD00047802
• PubChem SID: 180680441
• PubChem CID: 13551

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19097014
• LogD (pH = 7.4): 0.19097014
• Log P: 0.19097014
• Molar Refractivity: 30.1812 cm^3
• Polarizability: 13.0502405 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%