ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate

C11H10F3NO7S — CID 89007074

IUPACethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(C)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO7S/c1-3-21-10(16)7-4-6(2)9(8(5-7)15(17)18)22-23(19,20)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyRDDRMQMMXXKPTM-UHFFFAOYSA-N
MW357.26 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate

ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 89007074) has the molecular formula C11H10F3NO7S and a molecular weight of 357.26 g/mol. Its IUPAC name is ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
PubChem CID89007074
Molecular FormulaC11H10F3NO7S
Molecular Weight357.26 g/mol
Exact Mass357.01
IUPAC Nameethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1cc(C)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10F3NO7S/c1-3-21-10(16)7-4-6(2)9(8(5-7)15(17)18)22-23(19,20)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyRDDRMQMMXXKPTM-UHFFFAOYSA-N
XLogP2.31
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-methoxy-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate
CID 86621576
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
3-ethyl-5-methyl-4-(trifluoromethylsulfonyloxy)benzoic acid
CID 86639880
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
ethyl 3-bromo-4-iodo-5-nitrobenzoate
CID 43449000
diethyl 3,7-bis(trifluoromethylsulfonyloxy)thieno[2,3-f][1]benzothiole-2,6-dicarboxylate
CID 132516731
ethyl 3-chloro-4-iodo-5-nitrobenzoate
CID 103222522
(4-methyl-5-nitro-2-pyridinyl) trifluoromethanesulfonate
CID 86079677
ethyl 4-cyano-3-fluoro-5-nitrobenzoate
CID 134645242

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate (CID 89007074) is ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1cc(C)c(OS(=O)(=O)C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is RDDRMQMMXXKPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO7S/c1-3-21-10(16)7-4-6(2)9(8(5-7)15(17)18)22-23(19,20)11(12,13)14/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate?
ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 357.26 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-5-nitro-4-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 89007074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).