(2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate

C12H6Cl2F2O3S — CID 47107262

IUPAC(2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1F)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H6Cl2F2O3S/c13-8-2-1-3-9(14)12(8)20(17,18)19-11-5-4-7(15)6-10(11)16/h1-6H
InChIKeyAOPVZSBMQOEROH-UHFFFAOYSA-N
MW339.15 g/mol
LogP4.04
Rot. Bonds3

About (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate

(2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate (PubChem CID 47107262) has the molecular formula C12H6Cl2F2O3S and a molecular weight of 339.15 g/mol. Its IUPAC name is (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate
PubChem CID47107262
Molecular FormulaC12H6Cl2F2O3S
Molecular Weight339.15 g/mol
Exact Mass337.94
IUPAC Name(2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1F)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H6Cl2F2O3S/c13-8-2-1-3-9(14)12(8)20(17,18)19-11-5-4-7(15)6-10(11)16/h1-6H
InChIKeyAOPVZSBMQOEROH-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.15
LogP ≤ 54.04
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 (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate?
The IUPAC name of (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate (CID 47107262) is (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate?
The canonical SMILES for (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate is O=S(=O)(Oc1ccc(F)cc1F)c1c(Cl)cccc1Cl.
What is the InChIKey of (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate?
The InChIKey is AOPVZSBMQOEROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F2O3S/c13-8-2-1-3-9(14)12(8)20(17,18)19-11-5-4-7(15)6-10(11)16/h1-6H.
What are the key properties of (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate?
(2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate has a molecular weight of 339.15 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 47107262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).