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

C10H5F3N2O4S — CID 134647688

IUPACmethyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C10H5F3N2O4S/c1-19-9(16)7-6(15(17)18)3-2-5(4-14)8(7)20-10(11,12)13/h2-3H,1H3
InChIKeyYTJAPAKRNFVNQH-UHFFFAOYSA-N
MW306.22 g/mol
LogP2.86
Rot. Bonds3

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

methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate (PubChem CID 134647688) has the molecular formula C10H5F3N2O4S and a molecular weight of 306.22 g/mol. Its IUPAC name is methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Namemethyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate
PubChem CID134647688
Molecular FormulaC10H5F3N2O4S
Molecular Weight306.22 g/mol
Exact Mass305.99
IUPAC Namemethyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(C#N)c1SC(F)(F)F
InChIInChI=1S/C10H5F3N2O4S/c1-19-9(16)7-6(15(17)18)3-2-5(4-14)8(7)20-10(11,12)13/h2-3H,1H3
InChIKeyYTJAPAKRNFVNQH-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 6-(bromomethyl)-3-cyano-2-(trifluoromethylsulfanyl)benzoate
CID 134646051
ethyl 2-[6-cyano-3-nitro-2-(trifluoromethylsulfanyl)phenyl]acetate
CID 134655307
methyl 6-cyano-2-iodo-3-(trifluoromethylsulfanyl)benzoate
CID 134647845
methyl 3-cyano-2-methoxy-6-(trifluoromethylsulfanyl)benzoate
CID 134647966
methyl 3-cyano-2-nitro-6-(trifluoromethyl)benzoate
CID 134648105
methyl 2-cyano-3-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648265
6-cyano-3-nitro-2-(trifluoromethylsulfanyl)benzenesulfonyl chloride
CID 172969856
methyl 4-chloro-2-cyano-6-(trifluoromethylsulfanyl)benzoate
CID 134646277
methyl 3-cyano-2-nitro-5-(trifluoromethylsulfanyl)benzoate
CID 134648130
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
3-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131302602
methyl 4-cyano-2-nitro-3-(trifluoromethyl)benzoate
CID 134648111

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate (CID 134647688) is methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate is COC(=O)c1c([N+](=O)[O-])ccc(C#N)c1SC(F)(F)F.
What is the InChIKey of methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate?
The InChIKey is YTJAPAKRNFVNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F3N2O4S/c1-19-9(16)7-6(15(17)18)3-2-5(4-14)8(7)20-10(11,12)13/h2-3H,1H3.
What are the key properties of methyl 3-cyano-6-nitro-2-(trifluoromethylsulfanyl)benzoate?
methyl 3-cyano-6-nitro-2-(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-6-nitro-2-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 134647688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).