5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium

C18H8ClF4S2+ — CID 138961656

IUPAC5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium
SMILESFc1cc2c(cc1F)[S+](c1ccc(Cl)cc1)c1cc(F)c(F)cc1S2
InChIInChI=1S/C18H8ClF4S2/c19-9-1-3-10(4-2-9)25-17-7-13(22)11(20)5-15(17)24-16-6-12(21)14(23)8-18(16)25/h1-8H/q+1
InChIKeyWORMLVZNWCXRLB-UHFFFAOYSA-N
MW399.84 g/mol
LogP6.46
Rot. Bonds1

About 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium

5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium (PubChem CID 138961656) has the molecular formula C18H8ClF4S2+ and a molecular weight of 399.84 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium.

Molecular Properties

Compound Name5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium
PubChem CID138961656
Molecular FormulaC18H8ClF4S2+
Molecular Weight399.84 g/mol
Exact Mass398.97
IUPAC Name5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium
SMILESFc1cc2c(cc1F)[S+](c1ccc(Cl)cc1)c1cc(F)c(F)cc1S2
InChIInChI=1S/C18H8ClF4S2/c19-9-1-3-10(4-2-9)25-17-7-13(22)11(20)5-15(17)24-16-6-12(21)14(23)8-18(16)25/h1-8H/q+1
InChIKeyWORMLVZNWCXRLB-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.84
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium?
The IUPAC name of 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium (CID 138961656) is 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium.
What is the SMILES notation for 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium?
The canonical SMILES for 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium is Fc1cc2c(cc1F)[S+](c1ccc(Cl)cc1)c1cc(F)c(F)cc1S2.
What is the InChIKey of 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium?
The InChIKey is WORMLVZNWCXRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8ClF4S2/c19-9-1-3-10(4-2-9)25-17-7-13(22)11(20)5-15(17)24-16-6-12(21)14(23)8-18(16)25/h1-8H/q+1.
What are the key properties of 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium?
5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium has a molecular weight of 399.84 g/mol, XLogP of 6.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium is sourced from PubChem (CID 138961656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).