ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate

C11H7F3N2O4S — CID 134643271

IUPACethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)cc([N+](=O)[O-])c1C#N
InChIInChI=1S/C11H7F3N2O4S/c1-2-20-10(17)7-3-6(21-11(12,13)14)4-9(16(18)19)8(7)5-15/h3-4H,2H2,1H3
InChIKeyWLEZELDUOODUOE-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.26
Rot. Bonds4

About ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate

ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134643271) has the molecular formula C11H7F3N2O4S and a molecular weight of 320.25 g/mol. Its IUPAC name is ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134643271
Molecular FormulaC11H7F3N2O4S
Molecular Weight320.25 g/mol
Exact Mass320.01
IUPAC Nameethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
SMILESCCOC(=O)c1cc(SC(F)(F)F)cc([N+](=O)[O-])c1C#N
InChIInChI=1S/C11H7F3N2O4S/c1-2-20-10(17)7-3-6(21-11(12,13)14)4-9(16(18)19)8(7)5-15/h3-4H,2H2,1H3
InChIKeyWLEZELDUOODUOE-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-3-nitro-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate (CID 134643271) is ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate is CCOC(=O)c1cc(SC(F)(F)F)cc([N+](=O)[O-])c1C#N.
What is the InChIKey of ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is WLEZELDUOODUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F3N2O4S/c1-2-20-10(17)7-3-6(21-11(12,13)14)4-9(16(18)19)8(7)5-15/h3-4H,2H2,1H3.
What are the key properties of ethyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate?
ethyl 2-cyano-3-nitro-5-(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-3-nitro-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134643271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).