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

C11H8F3NO3S — CID 134648088

IUPACmethyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(OC)c(SC(F)(F)F)c1C#N
InChIInChI=1S/C11H8F3NO3S/c1-17-8-4-3-6(10(16)18-2)7(5-15)9(8)19-11(12,13)14/h3-4H,1-2H3
InChIKeyHSWSYLUITCZNJR-UHFFFAOYSA-N
MW291.25 g/mol
LogP2.97
Rot. Bonds3

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

methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 134648088) has the molecular formula C11H8F3NO3S and a molecular weight of 291.25 g/mol. Its IUPAC name is methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
PubChem CID134648088
Molecular FormulaC11H8F3NO3S
Molecular Weight291.25 g/mol
Exact Mass291.02
IUPAC Namemethyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1ccc(OC)c(SC(F)(F)F)c1C#N
InChIInChI=1S/C11H8F3NO3S/c1-17-8-4-3-6(10(16)18-2)7(5-15)9(8)19-11(12,13)14/h3-4H,1-2H3
InChIKeyHSWSYLUITCZNJR-UHFFFAOYSA-N
XLogP2.97
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-cyano-4-(trifluoromethoxy)-3-(trifluoromethylsulfanyl)benzoate
CID 134648205
methyl 2-cyano-4-hydroxy-3-(trifluoromethylsulfanyl)benzoate
CID 134647637
methyl 3-cyano-4-iodo-2-(trifluoromethylsulfanyl)benzoate
CID 134647828
methyl 3-cyano-4-fluoro-2-(trifluoromethylsulfanyl)benzoate
CID 134647336
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 2-cyano-3-methyl-4-(trifluoromethylsulfanyl)benzoate
CID 134648191
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809
methyl 3-chloro-2-cyano-4-(trifluoromethylsulfanyl)benzoate
CID 134646267
methyl 2-cyano-3-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)benzoate
CID 134648163
methyl 2-cyano-3-ethyl-4-methoxybenzoate
CID 134614049

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate (CID 134648088) is methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate is COC(=O)c1ccc(OC)c(SC(F)(F)F)c1C#N.
What is the InChIKey of methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is HSWSYLUITCZNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3NO3S/c1-17-8-4-3-6(10(16)18-2)7(5-15)9(8)19-11(12,13)14/h3-4H,1-2H3.
What are the key properties of methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate?
methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 291.25 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-4-methoxy-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).