methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate

C10H5ClF3NO2S — CID 134646170

IUPACmethyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(SC(F)(F)F)cc1Cl
InChIInChI=1S/C10H5ClF3NO2S/c1-17-9(16)6-2-5(4-15)8(3-7(6)11)18-10(12,13)14/h2-3H,1H3
InChIKeyJDFVKAMBJBEKAR-UHFFFAOYSA-N
MW295.67 g/mol
LogP3.61
Rot. Bonds2

About methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate

methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate (PubChem CID 134646170) has the molecular formula C10H5ClF3NO2S and a molecular weight of 295.67 g/mol. Its IUPAC name is methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
PubChem CID134646170
Molecular FormulaC10H5ClF3NO2S
Molecular Weight295.67 g/mol
Exact Mass294.97
IUPAC Namemethyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(C#N)c(SC(F)(F)F)cc1Cl
InChIInChI=1S/C10H5ClF3NO2S/c1-17-9(16)6-2-5(4-15)8(3-7(6)11)18-10(12,13)14/h2-3H,1H3
InChIKeyJDFVKAMBJBEKAR-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 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 5-cyano-2-formyl-4-(trifluoromethylsulfanyl)benzoate
CID 134647424
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
CID 134646277
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 2,5-dichloro-4-cyanobenzoate
CID 131028079
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 5-cyano-2-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647739
methyl 4-cyano-5-formyl-2-(trifluoromethylsulfanyl)benzoate
CID 134647423
methyl 4-(bromomethyl)-2-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646046
methyl 2-chloro-4-cyano-5-iodobenzoate
CID 130927091
methyl 4-chloro-2-cyano-5-(trifluoromethyl)benzoate
CID 134646163

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate (CID 134646170) is methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(C#N)c(SC(F)(F)F)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is JDFVKAMBJBEKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3NO2S/c1-17-9(16)6-2-5(4-15)8(3-7(6)11)18-10(12,13)14/h2-3H,1H3.
What are the key properties of methyl 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate?
methyl 2-chloro-5-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 2-chloro-5-cyano-4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134646170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).