(1R,2R)-2-hydroxycyclohexyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 138512
• Molecular Formular: C13H18O4S
• Molecular Mass: 270.34462
• Monoisotopic Mass: 270.09258006
• SMILES: Cc1ccc(cc1)S(=O)(=O)O[C@@H]1CCCC[C@H]1O
• Canonical SMILES: O[C@@H]1CCCC[C@H]1OS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C13H18O4S/c1-10-6-8-11(9-7-10)18(15,16)17-13-5-3-2-4-12(13)14/h6-9,12-14H,2-5H2,1H3/t12-,13-/m1/s1
• InChIKey: BIZMDVFWYSXYEJ-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-hydroxycyclohexyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (1R,2R)-2-hydroxycyclohexyl 4-methylbenzenesulfonate
• Synonyms: trans-2-Hydroxycyclohexyl p-toluenesulfonate; 反式-2-羟基环己基对甲苯磺酸酯

Database IDs

• CAS Number: 15051-90-8
• MDL Number: MFCD03936114
• PubChem SID: 162232767
• PubChem CID: 10934531

CALCULATED PROPERTIES

• Acid pKa: 14.136051
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7699015
• LogD (pH = 7.4): 2.7699015
• Log P: 2.7699015
• Molar Refractivity: 68.5797 cm^3
• Polarizability: 27.882523 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H18O4S