(4-chlorophenyl) trifluoromethanesulfonate

C7H4ClF3O3S — CID 581424

IUPAC(4-chlorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C7H4ClF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
InChIKeyNIIJLHLBNABUFL-UHFFFAOYSA-N
MW260.62 g/mol
LogP2.57
Rot. Bonds2

About (4-chlorophenyl) trifluoromethanesulfonate

(4-chlorophenyl) trifluoromethanesulfonate (PubChem CID 581424) has the molecular formula C7H4ClF3O3S and a molecular weight of 260.62 g/mol. Its IUPAC name is (4-chlorophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-chlorophenyl) trifluoromethanesulfonate
PubChem CID581424
Molecular FormulaC7H4ClF3O3S
Molecular Weight260.62 g/mol
Exact Mass259.95
IUPAC Name(4-chlorophenyl) trifluoromethanesulfonate
SMILESO=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C7H4ClF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H
InChIKeyNIIJLHLBNABUFL-UHFFFAOYSA-N
XLogP2.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.62
LogP ≤ 52.57
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

[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
CID 20671199
bis(4-chlorophenyl) sulfate
CID 57162501
N-[(4-chlorophenoxy)-oxo-(trifluoromethyl)-λ6-sulfanylidene]-1,1,1-trifluoromethanesulfonamide
CID 23627142
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
[4-[N-[acetyl(methylsulfonyl)amino]-C-(4-chlorophenyl)carbonimidoyl]phenyl] trifluoromethanesulfonate
CID 139763669
(4-chlorophenoxy)-hydroxy-oxo-sulfanylidene-λ6-sulfane
CID 88814973
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) trifluoromethanesulfonate?
The IUPAC name of (4-chlorophenyl) trifluoromethanesulfonate (CID 581424) is (4-chlorophenyl) trifluoromethanesulfonate.
What is the SMILES notation for (4-chlorophenyl) trifluoromethanesulfonate?
The canonical SMILES for (4-chlorophenyl) trifluoromethanesulfonate is O=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (4-chlorophenyl) trifluoromethanesulfonate?
The InChIKey is NIIJLHLBNABUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3O3S/c8-5-1-3-6(4-2-5)14-15(12,13)7(9,10)11/h1-4H.
What are the key properties of (4-chlorophenyl) trifluoromethanesulfonate?
(4-chlorophenyl) trifluoromethanesulfonate has a molecular weight of 260.62 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 581424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).