methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate

C11H7ClF3NO2S — CID 134646490

IUPACmethyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)cc(C#N)c1CCl
InChIInChI=1S/C11H7ClF3NO2S/c1-18-10(17)8-3-7(19-11(13,14)15)2-6(5-16)9(8)4-12/h2-3H,4H2,1H3
InChIKeyDEJRVGBILKYXGY-UHFFFAOYSA-N
MW309.70 g/mol
LogP3.70
Rot. Bonds3

About methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate

methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134646490) has the molecular formula C11H7ClF3NO2S and a molecular weight of 309.70 g/mol. Its IUPAC name is methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134646490
Molecular FormulaC11H7ClF3NO2S
Molecular Weight309.70 g/mol
Exact Mass308.98
IUPAC Namemethyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)cc(C#N)c1CCl
InChIInChI=1S/C11H7ClF3NO2S/c1-18-10(17)8-3-7(19-11(13,14)15)2-6(5-16)9(8)4-12/h2-3H,4H2,1H3
InChIKeyDEJRVGBILKYXGY-UHFFFAOYSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.70
LogP ≤ 53.70
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-(bromomethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646073
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648130
methyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648265
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 3-(chloromethyl)-4-cyano-2-(trifluoromethyl)benzoate
CID 134646482
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647122
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 2-(chloromethyl)-5-cyano-4-(trifluoromethyl)benzoate
CID 134646434
methyl 5-(chloromethyl)-2-cyano-4-(trifluoromethyl)benzoate
CID 134646488

Frequently Asked Questions

What is the IUPAC name of methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate (CID 134646490) is methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(SC(F)(F)F)cc(C#N)c1CCl.
What is the InChIKey of methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is DEJRVGBILKYXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO2S/c1-18-10(17)8-3-7(19-11(13,14)15)2-6(5-16)9(8)4-12/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate?
methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate has a molecular weight of 309.70 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134646490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).