[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate

• ChemBase ID: 294718
• Molecular Formular: C21H20Cl2N2O5S
• Molecular Mass: 483.3649
• Monoisotopic Mass: 482.04699811
• SMILES: O=S(=O)(c1ccc(C)cc1)OC[C@@H]1O[C@](c2ccc(Cl)cc2Cl)(Cn2ccnc2)OC1
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@H]1CO[C@](O1)(Cn1ccnc1)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C21H20Cl2N2O5S/c1-15-2-5-18(6-3-15)31(26,27)29-12-17-11-28-21(30-17,13-25-9-8-24-14-25)19-7-4-16(22)10-20(19)23/h2-10,14,17H,11-13H2,1H3/t17-,21+/m1/s1
• InChIKey: WAXNIYHZFWRPGS-UTKZUKDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: [(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
• Synonyms: (cis-2-((1H-Imidazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl 4-methylbenzenesulfonate

Database IDs

• CAS Number: 134071-44-6
• MDL Number: MFCD00800225
• PubChem SID: 180680249
• PubChem CID: 10814675

CALCULATED PROPERTIES

• Polarizability: 46.560226 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.711972
• LogD (pH = 7.4): 5.1765785
• Log P: 5.2395
• Molar Refractivity: 117.0001 cm^3

PROPERTIES

Product Information

• Purity: 95+%