2-cyclohexylethyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 45313
• Molecular Formular: C15H22O3S
• Molecular Mass: 282.39838
• Monoisotopic Mass: 282.12896556
• SMILES: S(=O)(=O)(c1ccc(cc1)C)OCCC1CCCCC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OCCC1CCCCC1
• InChI: InChI=1S/C15H22O3S/c1-13-7-9-15(10-8-13)19(16,17)18-12-11-14-5-3-2-4-6-14/h7-10,14H,2-6,11-12H2,1H3
• InChIKey: UKXWRHNPGQFSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclohexylethyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 2-cyclohexylethyl 4-methylbenzenesulfonate
• Synonyms: 2-Cyclohexylethyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 21336-37-8
• MDL Number: MFCD07369938
• PubChem SID: 162050076
• PubChem CID: 11426070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.526433
• LogD (pH = 7.4): 4.526433
• Log P: 4.526433
• Molar Refractivity: 76.627 cm^3
• Polarizability: 30.91762 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false