ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate

C11H11F3O5S — CID 22241348

IUPACethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1c(C)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-3-18-10(15)9-7(2)5-4-6-8(9)19-20(16,17)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyBSWOUBADYCVPMF-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.40
Rot. Bonds4

About ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate

ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate (PubChem CID 22241348) has the molecular formula C11H11F3O5S and a molecular weight of 312.27 g/mol. Its IUPAC name is ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate.

Molecular Properties

Compound Nameethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
PubChem CID22241348
Molecular FormulaC11H11F3O5S
Molecular Weight312.27 g/mol
Exact Mass312.03
IUPAC Nameethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate
SMILESCCOC(=O)c1c(C)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-3-18-10(15)9-7(2)5-4-6-8(9)19-20(16,17)11(12,13)14/h4-6H,3H2,1-2H3
InChIKeyBSWOUBADYCVPMF-UHFFFAOYSA-N
XLogP2.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,6-dimethylbenzoate
CID 520807
(2-amino-3-methylphenyl) trifluoromethanesulfonate
CID 91659005
benzyl 2-methoxy-6-(trifluoromethylsulfonyloxy)benzoate
CID 22626111
ethane;(2-methylphenyl) trifluoromethanesulfonate
CID 91178585
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
ethyl 2-[2-bromo-3-(trifluoromethylsulfonyloxy)phenyl]acetate
CID 174862846
ethyl 2-(2-hydroxyethoxy)-6-methylbenzoate
CID 10585223
ethyl 6-methyl-2,4-bis(trifluoromethylsulfonyloxy)pyridine-3-carboxylate
CID 11317157
(2,3-dicarbamoylphenyl) trifluoromethanesulfonate
CID 154454631
[2-(2-methylphenyl)-3-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 15213985
ethyl (E)-3-[3-methyl-4-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoate
CID 87382050
ethyl 2-methyl-6-(2-oxopropyl)benzoate
CID 134632319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate?
The IUPAC name of ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate (CID 22241348) is ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate.
What is the SMILES notation for ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate?
The canonical SMILES for ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate is CCOC(=O)c1c(C)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate?
The InChIKey is BSWOUBADYCVPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O5S/c1-3-18-10(15)9-7(2)5-4-6-8(9)19-20(16,17)11(12,13)14/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate?
ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate has a molecular weight of 312.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-6-(trifluoromethylsulfonyloxy)benzoate is sourced from PubChem (CID 22241348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).