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2D Structure
Also known as: 134071-44-6, Cis-[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl p-tolylsulfonate, [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate, Schembl6315121, Ft-0666611, 2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate
Molecular Formula
C21H20Cl2N2O5S
Molecular Weight
483.4  g/mol
InChI Key
WAXNIYHZFWRPGS-UHFFFAOYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
2.1.2 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
2.1.3 InChI Key
WAXNIYHZFWRPGS-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 134071-44-6

2. Cis-[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl P-tolylsulfonate

3. [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

4. Schembl6315121

5. Ft-0666611

6. 2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 483.4 g/mol
Molecular Formula C21H20Cl2N2O5S
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass482.0469983 g/mol
Monoisotopic Mass482.0469983 g/mol
Topological Polar Surface Area88 Ų
Heavy Atom Count31
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1