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

• ChemBase ID: 152320
• Molecular Formular: C17H26O2S
• Molecular Mass: 294.45214
• Monoisotopic Mass: 294.16535107
• SMILES: Cc1ccc(cc1)S(=O)O[C@@H]1C[C@@H](CC[C@H]1C(C)C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](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/t14-,16+,17-,20?/m1/s1
• InChIKey: NQICGNSARVCSGJ-IUINDACWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 4-methylbenzene-1-sulfinate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 4-methylbenzenesulfinate
• Synonyms: (+)-(1S)-Menthyl (R)-p-toluenesulfinate; (+)-(1S)-薄荷基 (R)-对甲苯亚磺酸酯

Database IDs

• CAS Number: 91796-57-5
• MDL Number: MFCD00064472
• Beilstein Number: 4907352
• PubChem SID: 162246465; 24889254
• PubChem CID: 10968417

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: 101-104 °C
• Optical Rotation: [α]20/D +197±7°, c = 2% in acetone

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, HPLC)
• Shipped in: wet ice
• Empirical Formula (Hill Notation): C17H26O2S

DETAILS

Sigma Aldrich - 89714

Packaging
5 g in glass bottle