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

C10H5F3N2O4S — CID 134648130

IUPACmethyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H5F3N2O4S/c1-19-9(16)7-3-6(20-10(11,12)13)2-5(4-14)8(7)15(17)18/h2-3H,1H3
InChIKeyRDDGVIYJSUVDOF-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.86
Rot. Bonds3

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

methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate (PubChem CID 134648130) has the molecular formula C10H5F3N2O4S and a molecular weight of 306.22 g/mol. Its IUPAC name is methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
PubChem CID134648130
Molecular FormulaC10H5F3N2O4S
Molecular Weight306.22 g/mol
Exact Mass305.99
IUPAC Namemethyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1cc(SC(F)(F)F)cc(C#N)c1[N+](=O)[O-]
InChIInChI=1S/C10H5F3N2O4S/c1-19-9(16)7-3-6(20-10(11,12)13)2-5(4-14)8(7)15(17)18/h2-3H,1H3
InChIKeyRDDGVIYJSUVDOF-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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Related Compounds

methyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648265
methyl 2-bromo-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134645875
methyl 3-cyano-5-fluoro-2-nitrobenzoate
CID 134647207
methyl 2-(chloromethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646490
methyl 2-(bromomethyl)-3-cyano-5-(trifluoromethylsulfanyl)benzoate
CID 134646073
ethyl 2-[3-cyano-2-nitro-5-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655305
methyl 2-cyano-4-sulfanyl-5-(trifluoromethylsulfanyl)benzoate
CID 134647965
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111
methyl 5-cyano-3-fluoro-2-nitrobenzoate
CID 134647283
methyl 5-cyano-2-hydroxy-4-(trifluoromethylsulfanyl)benzoate
CID 134647653
methyl 2-cyano-4-hydroxy-5-(trifluoromethylsulfanyl)benzoate
CID 134647729
methyl 4-cyano-3-nitro-2-(trifluoromethoxy)benzoate
CID 134648232

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate (CID 134648130) is methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate is COC(=O)c1cc(SC(F)(F)F)cc(C#N)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate?
The InChIKey is RDDGVIYJSUVDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O4S/c1-19-9(16)7-3-6(20-10(11,12)13)2-5(4-14)8(7)15(17)18/h2-3H,1H3.
What are the key properties of methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate?
methyl 3-cyano-2-nitro-5-(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 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134648130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).