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 Formula	C₂₁H₂₀Cl₂N₂O₅S
Molecular Weight	483.4 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	482.0469983 g/mol
Monoisotopic Mass	482.0469983 g/mol
Topological Polar Surface Area	88 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	700
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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