2-(4-chlorophenyl)ethyl trifluoromethanesulfonate

C9H8ClF3O3S — CID 22314724

IUPAC2-(4-chlorophenyl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H8ClF3O3S/c10-8-3-1-7(2-4-8)5-6-16-17(14,15)9(11,12)13/h1-4H,5-6H2
InChIKeyANVSTXJFCWYTOM-UHFFFAOYSA-N
MW288.67 g/mol
LogP2.75
Rot. Bonds4

About 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate

2-(4-chlorophenyl)ethyl trifluoromethanesulfonate (PubChem CID 22314724) has the molecular formula C9H8ClF3O3S and a molecular weight of 288.67 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl trifluoromethanesulfonate
PubChem CID22314724
Molecular FormulaC9H8ClF3O3S
Molecular Weight288.67 g/mol
Exact Mass287.98
IUPAC Name2-(4-chlorophenyl)ethyl trifluoromethanesulfonate
SMILESO=S(=O)(OCCc1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C9H8ClF3O3S/c10-8-3-1-7(2-4-8)5-6-16-17(14,15)9(11,12)13/h1-4H,5-6H2
InChIKeyANVSTXJFCWYTOM-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 52.75
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

Trifluoromethanesulfonic acid 1-(4-chlorophenyl)ethenyl ester
CID 11011611
(4-Chlorophenyl)methyl trifluoromethanesulfonate
CID 22244920
1-(3-Chlorophenyl)ethenyl trifluoromethanesulfonate
CID 85845663
4-Chlorobenzyl methanesulfonate
CID 10889455
Trifluoromethanesulfonic acid phenethyl ester
CID 11149470
3-(4-Chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 54592855
1-Chloro-4-(trifluoromethylsulfanyloxymethyl)benzene
CID 14897612
(4-Chlorophenyl)methyl trifluoromethanesulfinate
CID 14897616
[(E)-1-(4-chlorophenyl)-2-(trifluoromethyl)but-1-enyl] trifluoromethanesulfonate
CID 122383658
[5-[(4-Chlorophenyl)methyl]-5-methylcyclopenten-1-yl] trifluoromethanesulfonate
CID 135076939
1-(2-Tert-butylperoxy-4,4,4-trifluorobutyl)-4-chlorobenzene
CID 154711758
[6-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl] trifluoromethanesulfonate
CID 154711875

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate (CID 22314724) is 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate is O=S(=O)(OCCc1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate?
The InChIKey is ANVSTXJFCWYTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O3S/c10-8-3-1-7(2-4-8)5-6-16-17(14,15)9(11,12)13/h1-4H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate?
2-(4-chlorophenyl)ethyl trifluoromethanesulfonate has a molecular weight of 288.67 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 22314724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).