2-{[(3R)-4-(benzenesulfonyl)-2-(2H3)methyl-3-methyl(1,1,1-2H3)butan-2-yl]oxy}oxane

• ChemBase ID: 178422
• Molecular Formular: C17H26O4S
• Molecular Mass: 326.45094
• Monoisotopic Mass: 326.15518031
• SMILES: O(C([C@H](CS(=O)(=O)c1ccccc1)C)(C)C)C1CCCCO1
• Canonical SMILES: C[C@H](C(OC1CCCCO1)(C)C)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H26O4S/c1-14(13-22(18,19)15-9-5-4-6-10-15)17(2,3)21-16-11-7-8-12-20-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3/t14-,16?/m0/s1
• InChIKey: BXLVDRBXXXGMES-LBAUFKAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R)-4-(benzenesulfonyl)-2-(^2H₃)methyl-3-methyl(1,1,1-^2H₃)butan-2-yl]oxy}oxane
• IUPAC Traditional name: 2-{[(3R)-4-(benzenesulfonyl)-2-(^2H₃)methyl-3-methyl(1,1,1-^2H₃)butan-2-yl]oxy}oxane
• Synonyms: Tetrahydro-2-[(2R)-1,1,2-trimethyl-3-(phenylsulfonyl)propoxy]-2H-pyran-d6

Database IDs

• PubChem SID: 164234332
• PubChem CID: 71752475

CALCULATED PROPERTIES

• Acid pKa: 19.33419
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0557704
• LogD (pH = 7.4): 3.0557704
• Log P: 3.0557704
• Molar Refractivity: 87.3944 cm^3
• Polarizability: 35.381454 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Liquid

DETAILS

Toronto Research Chemicals - T295822

Used in the preparation of Vitamin D2 derivatives.