(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate

C13H2Cl2F8O3S — CID 43835685

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H2Cl2F8O3S/c14-4-1-3(13(21,22)23)2-5(15)12(4)27(24,25)26-11-9(19)7(17)6(16)8(18)10(11)20/h1-2H
InChIKeyOYQUKRVHXFTHGI-UHFFFAOYSA-N
MW461.11 g/mol
LogP5.48
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate (PubChem CID 43835685) has the molecular formula C13H2Cl2F8O3S and a molecular weight of 461.11 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
PubChem CID43835685
Molecular FormulaC13H2Cl2F8O3S
Molecular Weight461.11 g/mol
Exact Mass459.90
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H2Cl2F8O3S/c14-4-1-3(13(21,22)23)2-5(15)12(4)27(24,25)26-11-9(19)7(17)6(16)8(18)10(11)20/h1-2H
InChIKeyOYQUKRVHXFTHGI-UHFFFAOYSA-N
XLogP5.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.11
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate (CID 43835685) is (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
The InChIKey is OYQUKRVHXFTHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H2Cl2F8O3S/c14-4-1-3(13(21,22)23)2-5(15)12(4)27(24,25)26-11-9(19)7(17)6(16)8(18)10(11)20/h1-2H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate has a molecular weight of 461.11 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2,6-dichloro-4-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 43835685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).