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CAS 134071-44-6
PharmaCompass
CAS 134071-44-6
Also known as: Cis-[2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl p-tolylsulfonate, 134071-44-6, Schembl6315121, He070026, He307231, He314466
Molecular Formula
C21H20Cl2N2O5S
Molecular Weight
483.36  g/mol
InChI Key
WAXNIYHZFWRPGS-UHFFFAOYSA-N

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

2. 134071-44-6

3. Schembl6315121

4. He070026

5. He307231

6. He314466

7. He397426

8. Cis-2-2-1,3-dioxolan-4-ylmethyltoluene-p-sulphonate

9. 3b1-001041

10. (2r,4r)-rel-2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-(4-methylbenzenesulfonate)

11. [2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzene-1-sulfonate

12. [2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

13. 2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolane-4-methanol 4-methylbenzenesulfonate

14. Cis-2-(2,4-dichlorophenyl)-2-(1h-imidazol-1-ylmethyl)-1,3-dioxolan-4-ylmethyl Toluene-p-sulfonate

2.3 Create Date
2006-10-25
3 Chemical and Physical Properties
Molecular Weight 483.36 g/mol
Molecular Formula C21H20Cl2N2O5S
XLogP34.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
Exact Mass482.047 g/mol
Monoisotopic Mass482.047 g/mol
Topological Polar Surface Area88 A^2
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
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