(2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate

C12H3Cl2F5O3S — CID 2783230

IUPAC(2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H3Cl2F5O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKeyRMIBQQRVYAVHBB-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.46
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate

(2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate (PubChem CID 2783230) has the molecular formula C12H3Cl2F5O3S and a molecular weight of 393.12 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate
PubChem CID2783230
Molecular FormulaC12H3Cl2F5O3S
Molecular Weight393.12 g/mol
Exact Mass391.91
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H3Cl2F5O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H
InChIKeyRMIBQQRVYAVHBB-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.46
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) 2,4-dichlorobenzenesulfonate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate (CID 2783230) is (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate?
The InChIKey is RMIBQQRVYAVHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H3Cl2F5O3S/c13-4-1-2-6(5(14)3-4)23(20,21)22-12-10(18)8(16)7(15)9(17)11(12)19/h1-3H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate?
(2,3,4,5,6-pentafluorophenyl) 2,4-dichlorobenzenesulfonate has a molecular weight of 393.12 g/mol, XLogP of 4.46, 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) 2,4-dichlorobenzenesulfonate is sourced from PubChem (CID 2783230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).