1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C20H19Cl2N3O5S/c1-14-2-5-17(6-3-14)31(26,27)29-10-16-9-28-20(30-16,11-25-13-23-12-24-25)18-7-4-15(21)8-19(18)22/h2-8,12-13,16H,9-11H2,1H3/t16-,20+/m0/s1

2.1.3 InChI Key

USLNGHIZGCHFQQ-OXJNMPFZSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC2COC(O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2CO[C@@](O2)(CN3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 113770-65-3

2. 154003-21-1

3. Schembl2549979

4. Dtxsid70629161

5. Zinc21984818

6. Akos015961513

7. Ac-14012

8. J-006481

9. ((2s,4s)-2-((1h-1,2,4-triazol-1-yl)methyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl)methyl4-methylbenzenesulfonate

10. {(2s,4s)-2-(2,4-dichlorophenyl)-2-[(1h-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methyl 4-methylbenzene-1-sulfonate

11. 2alpha-(1h-1,2,4-triazole-1-ylmethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4alpha-methanol P-toluenesulfonate

2.3 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₁₉Cl₂N₃O₅S
Molecular Weight	484.4 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	483.0422473 g/mol
Monoisotopic Mass	483.0422473 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	703
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 113770-65-3

CAS 113770-65-3

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