4,4-dimethylcyclohexane-1-sulfonyl chloride

• ChemBase ID: 241936
• Molecular Formular: C8H15ClO2S
• Molecular Mass: 210.7215
• Monoisotopic Mass: 210.0481284
• SMILES: S(=O)(=O)(C1CCC(CC1)(C)C)Cl
• Canonical SMILES: CC1(C)CCC(CC1)S(=O)(=O)Cl
• InChI: InChI=1S/C8H15ClO2S/c1-8(2)5-3-7(4-6-8)12(9,10)11/h7H,3-6H2,1-2H3
• InChIKey: TZIFXIKYTZVVKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethylcyclohexane-1-sulfonyl chloride
• IUPAC Traditional name: 4,4-dimethylcyclohexane-1-sulfonyl chloride
• Synonyms: 4,4-dimethylcyclohexane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD20306414
• PubChem SID: 164297846
• PubChem CID: 64400942

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.495738
• LogD (pH = 7.4): 2.495738
• Log P: 2.495738
• Molar Refractivity: 50.3887 cm^3
• Polarizability: 20.848032 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.736

Product Information

• Purity: 95%