3-methanesulfonylcyclohexyl methanesulfonate

• ChemBase ID: 235907
• Molecular Formular: C8H16O5S2
• Molecular Mass: 256.33964
• Monoisotopic Mass: 256.04391561
• SMILES: S(=O)(=O)(OC1CC(S(=O)(=O)C)CCC1)C
• Canonical SMILES: CS(=O)(=O)OC1CCCC(C1)S(=O)(=O)C
• InChI: InChI=1S/C8H16O5S2/c1-14(9,10)8-5-3-4-7(6-8)13-15(2,11)12/h7-8H,3-6H2,1-2H3
• InChIKey: WTAQJAJJNNJOPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylcyclohexyl methanesulfonate
• IUPAC Traditional name: 3-methanesulfonylcyclohexyl methanesulfonate
• Synonyms: 3-methanesulfonylcyclohexyl methanesulfonate

Database IDs

• MDL Number: MFCD22196469
• PubChem SID: 164291817
• PubChem CID: 71755597

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.72067106
• LogD (pH = 7.4): -0.72067106
• Log P: -0.72067106
• Molar Refractivity: 55.7596 cm^3
• Polarizability: 23.940027 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.22

Product Information

• Purity: 95%