[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate

C15H8Cl2F6O3S — CID 88681056

IUPAC[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(C(F)(F)F)cc1Cl)c1ccccc1CC(F)(F)F
InChIInChI=1S/C15H8Cl2F6O3S/c16-10-5-9(15(21,22)23)6-11(17)13(10)26-27(24,25)12-4-2-1-3-8(12)7-14(18,19)20/h1-6H,7H2
InChIKeyLYSNBBVADLWJKP-UHFFFAOYSA-N
MW453.19 g/mol
LogP5.88
Rot. Bonds4

About [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate

[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate (PubChem CID 88681056) has the molecular formula C15H8Cl2F6O3S and a molecular weight of 453.19 g/mol. Its IUPAC name is [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate.

Molecular Properties

Compound Name[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate
PubChem CID88681056
Molecular FormulaC15H8Cl2F6O3S
Molecular Weight453.19 g/mol
Exact Mass451.95
IUPAC Name[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate
SMILESO=S(=O)(Oc1c(Cl)cc(C(F)(F)F)cc1Cl)c1ccccc1CC(F)(F)F
InChIInChI=1S/C15H8Cl2F6O3S/c16-10-5-9(15(21,22)23)6-11(17)13(10)26-27(24,25)12-4-2-1-3-8(12)7-14(18,19)20/h1-6H,7H2
InChIKeyLYSNBBVADLWJKP-UHFFFAOYSA-N
XLogP5.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.19
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate?
The IUPAC name of [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate (CID 88681056) is [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate.
What is the SMILES notation for [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate?
The canonical SMILES for [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate is O=S(=O)(Oc1c(Cl)cc(C(F)(F)F)cc1Cl)c1ccccc1CC(F)(F)F.
What is the InChIKey of [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate?
The InChIKey is LYSNBBVADLWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F6O3S/c16-10-5-9(15(21,22)23)6-11(17)13(10)26-27(24,25)12-4-2-1-3-8(12)7-14(18,19)20/h1-6H,7H2.
What are the key properties of [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate?
[2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate has a molecular weight of 453.19 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dichloro-4-(trifluoromethyl)phenyl] 2-(2,2,2-trifluoroethyl)benzenesulfonate is sourced from PubChem (CID 88681056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).