ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate

C12H8F5NO3S — CID 134644176

IUPACethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(OC(F)F)ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C12H8F5NO3S/c1-2-20-10(19)8-7(21-11(13)14)4-3-6(5-18)9(8)22-12(15,16)17/h3-4,11H,2H2,1H3
InChIKeyKBJVHCMYYFNRCR-UHFFFAOYSA-N
MW341.26 g/mol
LogP3.95
Rot. Bonds5

About ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate

ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134644176) has the molecular formula C12H8F5NO3S and a molecular weight of 341.26 g/mol. Its IUPAC name is ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134644176
Molecular FormulaC12H8F5NO3S
Molecular Weight341.26 g/mol
Exact Mass341.01
IUPAC Nameethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1c(OC(F)F)ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C12H8F5NO3S/c1-2-20-10(19)8-7(21-11(13)14)4-3-6(5-18)9(8)22-12(15,16)17/h3-4,11H,2H2,1H3
InChIKeyKBJVHCMYYFNRCR-UHFFFAOYSA-N
XLogP3.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-cyano-4-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate
CID 134643705
ethyl 3-cyano-6-(difluoromethoxy)-2-nitrobenzoate
CID 134651719
ethyl 2-(bromomethyl)-6-cyano-3-(difluoromethoxy)benzoate
CID 134650617
ethyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134642183
ethyl 4-cyano-2-(hydroxymethyl)-3-(trifluoromethylsulfanyl)benzoate
CID 134644104
ethyl 2-cyano-6-(difluoromethoxy)-3-(hydroxymethyl)benzoate
CID 134651598
ethyl 2-[4-cyano-2-(difluoromethoxy)-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134653757
ethyl 2-cyano-3-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134641455
ethyl 2-cyano-3-(difluoromethoxy)-6-(difluoromethyl)benzoate
CID 134651759
ethyl 2-[3-cyano-2-(difluoromethoxy)-6-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655256
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
ethyl 3-cyano-4-methoxy-2-(trifluoromethylsulfanyl)benzoate
CID 134643298

Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate (CID 134644176) is ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1c(OC(F)F)ccc(C#N)c1SC(F)(F)F.
What is the InChIKey of ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is KBJVHCMYYFNRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F5NO3S/c1-2-20-10(19)8-7(21-11(13)14)4-3-6(5-18)9(8)22-12(15,16)17/h3-4,11H,2H2,1H3.
What are the key properties of ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate?
ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate has a molecular weight of 341.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyano-6-(difluoromethoxy)-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134644176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).