methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate

C10H5ClF3NO2S — CID 134646277

IUPACmethyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1c(C#N)cc(Cl)cc1SC(F)(F)F
InChIInChI=1S/C10H5ClF3NO2S/c1-17-9(16)8-5(4-15)2-6(11)3-7(8)18-10(12,13)14/h2-3H,1H3
InChIKeySGYQBQNYHLCEND-UHFFFAOYSA-N
MW295.67 g/mol
LogP3.61
Rot. Bonds2

About methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate

methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate (PubChem CID 134646277) has the molecular formula C10H5ClF3NO2S and a molecular weight of 295.67 g/mol. Its IUPAC name is methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
PubChem CID134646277
Molecular FormulaC10H5ClF3NO2S
Molecular Weight295.67 g/mol
Exact Mass294.97
IUPAC Namemethyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1c(C#N)cc(Cl)cc1SC(F)(F)F
InChIInChI=1S/C10H5ClF3NO2S/c1-17-9(16)8-5(4-15)2-6(11)3-7(8)18-10(12,13)14/h2-3H,1H3
InChIKeySGYQBQNYHLCEND-UHFFFAOYSA-N
XLogP3.61
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.67
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
methyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134647845
methyl 3-cyano-2-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134647966
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 2-(bromomethyl)-4-chloro-6-cyanobenzoate
CID 131328524
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 3-cyano-4-ethyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647122
methyl 3-cyano-4-(trifluoromethoxy)-5-(trifluoromethylsulfanyl)benzoate
CID 134648293
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 5-cyano-2-formyl-4-(trifluoromethylsulfanyl)benzoate
CID 134647424

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate (CID 134646277) is methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate is COC(=O)c1c(C#N)cc(Cl)cc1SC(F)(F)F.
What is the InChIKey of methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate?
The InChIKey is SGYQBQNYHLCEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2S/c1-17-9(16)8-5(4-15)2-6(11)3-7(8)18-10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate?
methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate has a molecular weight of 295.67 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134646277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).