2-(benzenesulfonyl)ethyl trifluoromethanesulfonate

C9H9F3O5S2 — CID 10781786

IUPAC2-(benzenesulfonyl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(CCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3O5S2/c10-9(11,12)19(15,16)17-6-7-18(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyFREMCLWOOMMBBX-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.33
Rot. Bonds5

About 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate

2-(benzenesulfonyl)ethyl trifluoromethanesulfonate (PubChem CID 10781786) has the molecular formula C9H9F3O5S2 and a molecular weight of 318.29 g/mol. Its IUPAC name is 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(benzenesulfonyl)ethyl trifluoromethanesulfonate
PubChem CID10781786
Molecular FormulaC9H9F3O5S2
Molecular Weight318.29 g/mol
Exact Mass317.98
IUPAC Name2-(benzenesulfonyl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(CCOS(=O)(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H9F3O5S2/c10-9(11,12)19(15,16)17-6-7-18(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyFREMCLWOOMMBBX-UHFFFAOYSA-N
XLogP1.33
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.33
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

Fluoresone
CID 71814
1,1'-(1,2-Ethanediylbis(sulfonyl))bis(benzene)
CID 69036
(2-Propen-1-ylsulfonyl)benzene
CID 85330
Phenyl vinyl sulfone
CID 79664
(Ethylsulphonyl)benzene
CID 69032
Butyl phenyl sulfone
CID 238507
1,1-Dioxo-3-2,3-dihydrothienyl benzenesulfonate
CID 2831158
((1-Methylethyl)sulfonyl)benzene
CID 199476
Phenyl Trifluoromethyl Sulfone
CID 555605
3-Fluoro-4-(2-hydroxyethanesulfonyl)benzene-1-sulfonamide
CID 13960378
1,4-Bis[(trifluoromethyl)sulfonyl]benzene
CID 1378216
Difluoromethanesulfonylbenzene
CID 11816356

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate (CID 10781786) is 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate is O=S(=O)(CCOS(=O)(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate?
The InChIKey is FREMCLWOOMMBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O5S2/c10-9(11,12)19(15,16)17-6-7-18(13,14)8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate?
2-(benzenesulfonyl)ethyl trifluoromethanesulfonate has a molecular weight of 318.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 10781786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).