5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate

• ChemBase ID: 104289
• Molecular Formular: C17H26O2S
• Molecular Mass: 294.45214
• Monoisotopic Mass: 294.16535107
• SMILES: CC1CCC(C(C)C)C(C1)OS(=O)c1ccc(C)cc1
• Canonical SMILES: CC1CCC(C(C1)OS(=O)c1ccc(cc1)C)C(C)C
• InChI: InChI=1S/C17H26O2S/c1-12(2)16-10-7-14(4)11-17(16)19-20(18)15-8-5-13(3)6-9-15/h5-6,8-9,12,14,16-17H,7,10-11H2,1-4H3
• InChIKey: NQICGNSARVCSGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate
• IUPAC Traditional name: 2-isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate
• Synonyms: (1R,2S,5R)-(-)-MENTHYL (S)-p-TOLUENESULFINATE

Database IDs

• CAS Number: 1517-82-4
• PubChem SID: 162091560
• PubChem CID: 329519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0106025
• LogD (pH = 7.4): 5.0106025
• Log P: 5.0106025
• Molar Refractivity: 85.9116 cm^3
• Polarizability: 34.065712 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 102-103°C

Safety Information

• Storage Condition: 0°C