ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate

C11H7F3N2O4S — CID 134644034

IUPACethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(SC(F)(F)F)c1C#N
InChIInChI=1S/C11H7F3N2O4S/c1-2-20-10(17)6-3-4-8(16(18)19)9(7(6)5-15)21-11(12,13)14/h3-4H,2H2,1H3
InChIKeyYATOJZLATYTOMU-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate

ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate (PubChem CID 134644034) has the molecular formula C11H7F3N2O4S and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate
PubChem CID134644034
Molecular FormulaC11H7F3N2O4S
Molecular Weight320.25 g/mol
Exact Mass320.01
IUPAC Nameethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1ccc([N+](=O)[O-])c(SC(F)(F)F)c1C#N
InChIInChI=1S/C11H7F3N2O4S/c1-2-20-10(17)6-3-4-8(16(18)19)9(7(6)5-15)21-11(12,13)14/h3-4H,2H2,1H3
InChIKeyYATOJZLATYTOMU-UHFFFAOYSA-N
XLogP3.26
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate (CID 134644034) is ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1ccc([N+](=O)[O-])c(SC(F)(F)F)c1C#N.
What is the InChIKey of ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate?
The InChIKey is YATOJZLATYTOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4S/c1-2-20-10(17)6-3-4-8(16(18)19)9(7(6)5-15)21-11(12,13)14/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate?
ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate has a molecular weight of 320.25 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-nitro-3-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134644034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).