3-methanesulfonylcyclohexan-1-amine hydrochloride

• ChemBase ID: 278400
• Molecular Formular: C7H16ClNO2S
• Molecular Mass: 213.72544
• Monoisotopic Mass: 213.05902744
• SMILES: S(=O)(=O)(C1CC(N)CCC1)C.Cl
• Canonical SMILES: NC1CCCC(C1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C7H15NO2S.ClH/c1-11(9,10)7-4-2-3-6(8)5-7;/h6-7H,2-5,8H2,1H3;1H
• InChIKey: FNEPPLOFFJOOET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylcyclohexan-1-amine hydrochloride
• IUPAC Traditional name: 3-methanesulfonylcyclohexan-1-amine hydrochloride
• Synonyms: 3-methanesulfonylcyclohexan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD19982565
• PubChem SID: 164334310
• PubChem CID: 54594876

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7618625
• LogD (pH = 7.4): -2.9148464
• Log P: -0.7637171
• Molar Refractivity: 44.6646 cm^3
• Polarizability: 18.61201 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.52

Product Information

• Purity: 95%