(3-chloro-2-ethylphenyl) trifluoromethanesulfonate

C9H8ClF3O3S — CID 86664497

IUPAC(3-chloro-2-ethylphenyl) trifluoromethanesulfonate
SMILESCCc1c(Cl)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8ClF3O3S/c1-2-6-7(10)4-3-5-8(6)16-17(14,15)9(11,12)13/h3-5H,2H2,1H3
InChIKeyQHJMSUKYKNCHGW-UHFFFAOYSA-N
MW288.67 g/mol
LogP3.13
Rot. Bonds3

About (3-chloro-2-ethylphenyl) trifluoromethanesulfonate

(3-chloro-2-ethylphenyl) trifluoromethanesulfonate (PubChem CID 86664497) has the molecular formula C9H8ClF3O3S and a molecular weight of 288.67 g/mol. Its IUPAC name is (3-chloro-2-ethylphenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(3-chloro-2-ethylphenyl) trifluoromethanesulfonate
PubChem CID86664497
Molecular FormulaC9H8ClF3O3S
Molecular Weight288.67 g/mol
Exact Mass287.98
IUPAC Name(3-chloro-2-ethylphenyl) trifluoromethanesulfonate
SMILESCCc1c(Cl)cccc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H8ClF3O3S/c1-2-6-7(10)4-3-5-8(6)16-17(14,15)9(11,12)13/h3-5H,2H2,1H3
InChIKeyQHJMSUKYKNCHGW-UHFFFAOYSA-N
XLogP3.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 53.13
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

o-Tolyl Trifluoromethanesulfonate
CID 572025
(2-Butyl-4-chlorophenyl) trifluoromethanesulfonate
CID 134968722
(4-Chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
2-Allylphenyl trifluoromethanesulfonate
CID 13836993
(2-Prop-1-en-2-ylphenyl) trifluoromethanesulfonate
CID 134947897
[2-(4,5-Dimethylhex-4-enyl)phenyl] trifluoromethanesulfonate
CID 135074384
[4-Chloro-2-(chloromethyl)phenyl] trifluoromethanesulfonate
CID 176422126
[2-(4-Chlorophenyl)phenyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 10838659
Methanesulfonic acid, trifluoro-, 2-(2-methylpropyl)phenyl ester
CID 11961364
(2-Butylphenyl) trifluoromethanesulfonate
CID 17960318
[4-Chloro-2-(3-chlorophenyl)phenyl] trifluoromethanesulfonate
CID 17965989
[2-(3-Chlorophenyl)phenyl] trifluoromethanesulfonate
CID 18319194

Frequently Asked Questions

What is the IUPAC name of (3-chloro-2-ethylphenyl) trifluoromethanesulfonate?
The IUPAC name of (3-chloro-2-ethylphenyl) trifluoromethanesulfonate (CID 86664497) is (3-chloro-2-ethylphenyl) trifluoromethanesulfonate.
What is the SMILES notation for (3-chloro-2-ethylphenyl) trifluoromethanesulfonate?
The canonical SMILES for (3-chloro-2-ethylphenyl) trifluoromethanesulfonate is CCc1c(Cl)cccc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of (3-chloro-2-ethylphenyl) trifluoromethanesulfonate?
The InChIKey is QHJMSUKYKNCHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O3S/c1-2-6-7(10)4-3-5-8(6)16-17(14,15)9(11,12)13/h3-5H,2H2,1H3.
What are the key properties of (3-chloro-2-ethylphenyl) trifluoromethanesulfonate?
(3-chloro-2-ethylphenyl) trifluoromethanesulfonate has a molecular weight of 288.67 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-2-ethylphenyl) trifluoromethanesulfonate is sourced from PubChem (CID 86664497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).