(2,4-difluorophenyl) trifluoromethanesulfonate

C7H3F5O3S — CID 15440799

IUPAC(2,4-difluorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C7H3F5O3S/c8-4-1-2-6(5(9)3-4)15-16(13,14)7(10,11)12/h1-3H
InChIKeyHDPFJBUPWOYJFO-UHFFFAOYSA-N
MW262.16 g/mol
LogP2.19
Rot. Bonds2

About (2,4-difluorophenyl) trifluoromethanesulfonate

(2,4-difluorophenyl) trifluoromethanesulfonate (PubChem CID 15440799) has the molecular formula C7H3F5O3S and a molecular weight of 262.16 g/mol. Its IUPAC name is (2,4-difluorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl) trifluoromethanesulfonate
PubChem CID15440799
Molecular FormulaC7H3F5O3S
Molecular Weight262.16 g/mol
Exact Mass261.97
IUPAC Name(2,4-difluorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1F)C(F)(F)F
InChIInChI=1S/C7H3F5O3S/c8-4-1-2-6(5(9)3-4)15-16(13,14)7(10,11)12/h1-3H
InChIKeyHDPFJBUPWOYJFO-UHFFFAOYSA-N
XLogP2.19
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Phenyl ethenesulfonate
CID 564920
Phenyl Methanesulfonate
CID 316170
Phenyl nonafluorobutane-1-sulfonate
CID 429733
Phenyl chloranesulfonate
CID 10856328
2,4-Difluorophenyl sulfamate
CID 23161084
4-Fluorophenyl Sulfamate
CID 44459223
2,6-Difluorophenyl sulfamate
CID 46882999
3,5-Difluorophenyl sulfamate
CID 46883000
Phenyl fluoranesulfonate
CID 67610
Phenyl Trifluoromethanesulfonate
CID 548641
2-(Trimethylsilyl)phenyl trifluoromethanesulfonate
CID 3384007
Catechol Bis(trifluoromethanesulfonate)
CID 4578029

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) trifluoromethanesulfonate?
The IUPAC name of (2,4-difluorophenyl) trifluoromethanesulfonate (CID 15440799) is (2,4-difluorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (2,4-difluorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (2,4-difluorophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(F)cc1F)C(F)(F)F.
What is the InChIKey of (2,4-difluorophenyl) trifluoromethanesulfonate?
The InChIKey is HDPFJBUPWOYJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F5O3S/c8-4-1-2-6(5(9)3-4)15-16(13,14)7(10,11)12/h1-3H.
What are the key properties of (2,4-difluorophenyl) trifluoromethanesulfonate?
(2,4-difluorophenyl) trifluoromethanesulfonate has a molecular weight of 262.16 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 15440799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).