CAS 53984-39-7

1 2D Structure

CAS 53984-39-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-chloro-1-(2,4-dichlorophenyl)ethyl] methanesulfonate

2.1.2 InChI

InChI=1S/C9H9Cl3O3S/c1-16(13,14)15-9(5-10)7-3-2-6(11)4-8(7)12/h2-4,9H,5H2,1H3

2.1.3 InChI Key

RLMONYZNSJOXOH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)OC(CCl)C1=C(C=C(C=C1)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 53984-39-7

2. [2-chloro-1-(2,4-dichlorophenyl)ethyl] Methanesulfonate

3. Schembl17831390

4. Dtxsid801163431

5. C15949

6. 2-chloro-1-(2,4-dichlorophenyl)ethylmethanesulfonate

7. Benzenemethanol, 2,4-dichloro-alpha-(chloromethyl)-, 1-methanesulfonate

2.3 Create Date

2016-08-06

3 Chemical and Physical Properties

Molecular Formula	C₉H₉Cl₃O₃S
Molecular Weight	303.6 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	301.933798 g/mol
Monoisotopic Mass	301.933798 g/mol
Topological Polar Surface Area	51.8 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	315
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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