trifluoromethylsulfonyl benzoate

C8H5F3O4S — CID 11064956

IUPACtrifluoromethylsulfonyl benzoate
SMILESO=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6/h1-5H
InChIKeyGEZVJNXOBFDIPM-UHFFFAOYSA-N
MW254.19 g/mol
LogP1.69
Rot. Bonds2

About trifluoromethylsulfonyl benzoate

trifluoromethylsulfonyl benzoate (PubChem CID 11064956) has the molecular formula C8H5F3O4S and a molecular weight of 254.19 g/mol. Its IUPAC name is trifluoromethylsulfonyl benzoate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl benzoate
PubChem CID11064956
Molecular FormulaC8H5F3O4S
Molecular Weight254.19 g/mol
Exact Mass253.99
IUPAC Nametrifluoromethylsulfonyl benzoate
SMILESO=C(OS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6/h1-5H
InChIKeyGEZVJNXOBFDIPM-UHFFFAOYSA-N
XLogP1.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(trifluoromethylsulfonyl) benzene-1,3-dicarboxylate
CID 139533722
diphenyl-[4-(trifluoromethylsulfonyloxycarbonyl)phenyl]sulfanium
CID 87103015
CID 159335487
CID 159335487
difluoromethylsulfonyl benzoate
CID 172735189
alumane;azane;sulfo benzoate
CID 173410767
chlorosulfonyl benzoate;hydrochloride
CID 87590926
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021
(2,2-dicyano-1-phenylethenyl) trifluoromethanesulfonate
CID 102505505
benzoylsulfamoyl benzoate
CID 57250029
benzoic acid;sulfuryl difluoride
CID 22153377
methyl 4-[1-(trifluoromethylsulfonyloxy)ethenyl]benzoate
CID 11066856
sodium;hydride;phenoxysulfonyl benzoate
CID 174270094

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl benzoate?
The IUPAC name of trifluoromethylsulfonyl benzoate (CID 11064956) is trifluoromethylsulfonyl benzoate.
What is the SMILES notation for trifluoromethylsulfonyl benzoate?
The canonical SMILES for trifluoromethylsulfonyl benzoate is O=C(OS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of trifluoromethylsulfonyl benzoate?
The InChIKey is GEZVJNXOBFDIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O4S/c9-8(10,11)16(13,14)15-7(12)6-4-2-1-3-5-6/h1-5H.
What are the key properties of trifluoromethylsulfonyl benzoate?
trifluoromethylsulfonyl benzoate has a molecular weight of 254.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl benzoate is sourced from PubChem (CID 11064956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).