(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate

C12ClF9O3S — CID 15064544

IUPAC(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(Cl)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12ClF9O3S/c13-1-2(14)7(19)11(8(20)3(1)15)25-26(23,24)12-9(21)5(17)4(16)6(18)10(12)22
InChIKeyCQCJOTRTXHKXJF-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.36
Rot. Bonds3

About (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate

(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 15064544) has the molecular formula C12ClF9O3S and a molecular weight of 430.63 g/mol. Its IUPAC name is (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

Compound Name(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
PubChem CID15064544
Molecular FormulaC12ClF9O3S
Molecular Weight430.63 g/mol
Exact Mass429.91
IUPAC Name(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate
SMILESO=S(=O)(Oc1c(F)c(F)c(Cl)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12ClF9O3S/c13-1-2(14)7(19)11(8(20)3(1)15)25-26(23,24)12-9(21)5(17)4(16)6(18)10(12)22
InChIKeyCQCJOTRTXHKXJF-UHFFFAOYSA-N
XLogP4.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.36
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 (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The IUPAC name of (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate (CID 15064544) is (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate.
What is the SMILES notation for (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The canonical SMILES for (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate is O=S(=O)(Oc1c(F)c(F)c(Cl)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
The InChIKey is CQCJOTRTXHKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12ClF9O3S/c13-1-2(14)7(19)11(8(20)3(1)15)25-26(23,24)12-9(21)5(17)4(16)6(18)10(12)22.
What are the key properties of (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate?
(4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 430.63 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2,3,5,6-tetrafluorophenyl) 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 15064544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).