(1r,4r)-4-methylcyclohexyl methanesulfonate

• ChemBase ID: 173482
• Molecular Formular: C8H16O3S
• Molecular Mass: 192.27584
• Monoisotopic Mass: 192.08201537
• SMILES: C1[C@H](CC[C@@H](C1)C)OS(=O)(=O)C
• Canonical SMILES: C[C@@H]1CC[C@H](CC1)OS(=O)(=O)C
• InChI: InChI=1S/C8H16O3S/c1-7-3-5-8(6-4-7)11-12(2,9)10/h7-8H,3-6H2,1-2H3/t7-,8-
• InChIKey: PIYQHONGOGJIQQ-ZKCHVHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-methylcyclohexyl methanesulfonate
• IUPAC Traditional name: (1r,4r)-4-methylcyclohexyl methanesulfonate
• Synonyms: trans-4-Methyl-cyclohexanol Methanesulfonate; trans-4-Methylcyclohexanol Methanesulfonate

Database IDs

• CAS Number: 18508-92-4
• PubChem SID: 164229392
• PubChem CID: 22492941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5038768
• LogD (pH = 7.4): 1.5038768
• Log P: 1.5038768
• Molar Refractivity: 46.5766 cm^3
• Polarizability: 19.641138 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Red Oil