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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

CAS 134071-44-6
1 2D Structure

CAS 134071-44-6

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

BUILDING BLOCK

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