methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate

C10H5ClF3NO2S — CID 134646267

IUPACmethyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C10H5ClF3NO2S/c1-17-9(16)5-2-3-7(18-10(12,13)14)8(11)6(5)4-15/h2-3H,1H3
InChIKeyCMSVFJWKXFHKRH-UHFFFAOYSA-N
MW295.67 g/mol
LogP3.61
Rot. Bonds2

About methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate

methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 134646267) has the molecular formula C10H5ClF3NO2S and a molecular weight of 295.67 g/mol. Its IUPAC name is methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
PubChem CID134646267
Molecular FormulaC10H5ClF3NO2S
Molecular Weight295.67 g/mol
Exact Mass294.97
IUPAC Namemethyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(SC(F)(F)F)c(Cl)c1C#N
InChIInChI=1S/C10H5ClF3NO2S/c1-17-9(16)5-2-3-7(18-10(12,13)14)8(11)6(5)4-15/h2-3H,1H3
InChIKeyCMSVFJWKXFHKRH-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 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
CID 134648088
methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
methyl 3-chloro-2-cyano-4-(difluoromethoxy)benzoate
CID 134646099
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828
methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646170
ethyl 2-[3-chloro-2-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134654874
methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 3-chloro-4-(chloromethyl)-2-cyanobenzoate
CID 131265789
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate (CID 134646267) is methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate is COC(=O)c1ccc(SC(F)(F)F)c(Cl)c1C#N.
What is the InChIKey of methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is CMSVFJWKXFHKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2S/c1-17-9(16)5-2-3-7(18-10(12,13)14)8(11)6(5)4-15/h2-3H,1H3.
What are the key properties of methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate?
methyl 3-chloro-2-cyano-4-(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 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134646267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).