[(2S,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

• ChemBase ID: 798319
• Molecular Formular: C15H16Cl2N2O5S
• Molecular Mass: 407.26894
• Monoisotopic Mass: 406.01569798
• SMILES: CS(=O)(=O)OC[C@H]1O[C@](OC1)(Cn1cncc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)[C@@]1(OC[C@H](O1)COS(=O)(=O)C)Cn1cncc1
• InChI: InChI=1S/C15H16Cl2N2O5S/c1-25(20,21)23-8-12-7-22-15(24-12,9-19-5-4-18-10-19)13-3-2-11(16)6-14(13)17/h2-6,10,12H,7-9H2,1H3/t12-,15+/m0/s1
• InChIKey: RSLKNHRJTOZPGF-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4S)-2-(2,4-dichlorophenyl)-2-[(1H-imidazol-1-yl)methyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
• IUPAC Traditional name: [(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
• Synonyms: ((2s,4s)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl)methyl methanesulfonate

Database IDs

• CAS Number: 61397-61-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.084025
• LogD (pH = 7.4): 2.5486312
• Log P: 2.6115527
• Molar Refractivity: 91.8099 cm^3
• Polarizability: 37.192307 Å^3
• Polar Surface Area: 79.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%