3-methanesulfonylcyclohexan-1-ol

• ChemBase ID: 240449
• Molecular Formular: C7H14O3S
• Molecular Mass: 178.24926
• Monoisotopic Mass: 178.06636531
• SMILES: S(=O)(=O)(C1CC(O)CCC1)C
• Canonical SMILES: OC1CCCC(C1)S(=O)(=O)C
• InChI: InChI=1S/C7H14O3S/c1-11(9,10)7-4-2-3-6(8)5-7/h6-8H,2-5H2,1H3
• InChIKey: QXLWUYPXQYJLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylcyclohexan-1-ol
• IUPAC Traditional name: 3-methanesulfonylcyclohexan-1-ol
• Synonyms: 3-methanesulfonylcyclohexan-1-ol

Database IDs

• MDL Number: MFCD20402532
• PubChem SID: 164296359
• PubChem CID: 64717588

CALCULATED PROPERTIES

• Acid pKa: 15.208261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6568353
• LogD (pH = 7.4): -0.6568353
• Log P: -0.6568353
• Molar Refractivity: 43.0071 cm^3
• Polarizability: 17.74352 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.6

Product Information

• Purity: 95%