methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate

C10H5F3N2O4S — CID 134648125

IUPACmethyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1c(SC(F)(F)F)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H5F3N2O4S/c1-19-9(16)8-5(4-14)6(15(17)18)2-3-7(8)20-10(11,12)13/h2-3H,1H3
InChIKeyZDQQFQSWDACFRL-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.86
Rot. Bonds3

About methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate

methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate (PubChem CID 134648125) has the molecular formula C10H5F3N2O4S and a molecular weight of 306.22 g/mol. Its IUPAC name is methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate
PubChem CID134648125
Molecular FormulaC10H5F3N2O4S
Molecular Weight306.22 g/mol
Exact Mass305.99
IUPAC Namemethyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1c(SC(F)(F)F)ccc([N+](=O)[O-])c1C#N
InChIInChI=1S/C10H5F3N2O4S/c1-19-9(16)8-5(4-14)6(15(17)18)2-3-7(8)20-10(11,12)13/h2-3H,1H3
InChIKeyZDQQFQSWDACFRL-UHFFFAOYSA-N
XLogP2.86
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.86
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 methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate (CID 134648125) is methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate is COC(=O)c1c(SC(F)(F)F)ccc([N+](=O)[O-])c1C#N.
What is the InChIKey of methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate?
The InChIKey is ZDQQFQSWDACFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O4S/c1-19-9(16)8-5(4-14)6(15(17)18)2-3-7(8)20-10(11,12)13/h2-3H,1H3.
What are the key properties of methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate?
methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate has a molecular weight of 306.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-nitro-6-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134648125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).