(2R)-2-(2H3)methylhexyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 174347
• Molecular Formular: C14H22O3S
• Molecular Mass: 270.38768
• Monoisotopic Mass: 270.12896556
• SMILES: O(C[C@@H](CCCC)C)S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: CCCC[C@H](COS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C14H22O3S/c1-4-5-6-13(3)11-17-18(15,16)14-9-7-12(2)8-10-14/h7-10,13H,4-6,11H2,1-3H3/t13-/m1/s1
• InChIKey: AOWAQOSWMSVFSV-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(^2H₃)methylhexyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (2R)-2-(^2H₃)methylhexyl 4-methylbenzenesulfonate
• Synonyms: (2S)-2-(Methyl-d3)-1-hexanol 4-Methylbenzenesulfonate; (S)-2-(Methyl-d3)-1-hexyl Tosylate; (S)-2-Methyl-1-(4-toluenesulfonyloxy)hexane-d3

Database IDs

• PubChem SID: 164230257
• PubChem CID: 71750615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6235437
• LogD (pH = 7.4): 4.6235437
• Log P: 4.6235437
• Molar Refractivity: 73.7512 cm^3
• Polarizability: 29.803743 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - M330292

Intermediate in the preparation of labelled Prostaglandin derivatives.

REFERENCES

• Kato, M., et al.: Agric. Biol. Chem., 49, 2479 (1985)