methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate

C12H9ClF3NO2S — CID 134635282

IUPACmethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCl)c(SC(F)(F)F)c1C#N
InChIInChI=1S/C12H9ClF3NO2S/c1-19-10(18)4-7-2-3-8(5-13)11(9(7)6-17)20-12(14,15)16/h2-3H,4-5H2,1H3
InChIKeyWYKWBVVPCKXEQQ-UHFFFAOYSA-N
MW323.72 g/mol
LogP3.62
Rot. Bonds4

About methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate

methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate (PubChem CID 134635282) has the molecular formula C12H9ClF3NO2S and a molecular weight of 323.72 g/mol. Its IUPAC name is methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
PubChem CID134635282
Molecular FormulaC12H9ClF3NO2S
Molecular Weight323.72 g/mol
Exact Mass323.00
IUPAC Namemethyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
SMILESCOC(=O)Cc1ccc(CCl)c(SC(F)(F)F)c1C#N
InChIInChI=1S/C12H9ClF3NO2S/c1-19-10(18)4-7-2-3-8(5-13)11(9(7)6-17)20-12(14,15)16/h2-3H,4-5H2,1H3
InChIKeyWYKWBVVPCKXEQQ-UHFFFAOYSA-N
XLogP3.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.72
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(aminomethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate
CID 134635169
methyl 2-[4-(chloromethyl)-3-cyano-2-hydroxyphenyl]acetate
CID 131492554
methyl 2-[3-(chloromethyl)-2-cyano-4-fluorophenyl]acetate
CID 131413135
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634151
methyl 2-[3-(chloromethyl)-2-cyano-6-(trifluoromethyl)phenyl]acetate
CID 134635019
methyl 2-[3-(chloromethyl)-6-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134635050
methyl 2-[3-(aminomethyl)-2-cyano-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634834
methyl 2-[2-(chloromethyl)-3-cyano-4-ethylphenyl]acetate
CID 134614082
methyl 2-[4-chloro-2-(chloromethyl)-3-cyanophenyl]acetate
CID 131608915
methyl 2-[3-(chloromethyl)-2-cyano-5-fluorophenyl]acetate
CID 131413127
3-(chloromethyl)-6-cyano-2-(trifluoromethylsulfanyl)benzoic acid
CID 134626558
methyl 2-[2-(chloromethyl)-3-cyano-4-methylphenyl]acetate
CID 131383568

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The IUPAC name of methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate (CID 134635282) is methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate.
What is the SMILES notation for methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The canonical SMILES for methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate is COC(=O)Cc1ccc(CCl)c(SC(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
The InChIKey is WYKWBVVPCKXEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO2S/c1-19-10(18)4-7-2-3-8(5-13)11(9(7)6-17)20-12(14,15)16/h2-3H,4-5H2,1H3.
What are the key properties of methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate?
methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate has a molecular weight of 323.72 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(chloromethyl)-2-cyano-3-(trifluoromethylsulfanyl)phenyl]acetate is sourced from PubChem (CID 134635282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).