1-chloro-5-phenylthianthren-5-ium hexafluorophosphate

C18H12ClF6PS2 — CID 71301098

IUPAC1-chloro-5-phenylthianthren-5-ium hexafluorophosphate
SMILESClc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H12ClS2.F6P/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13;1-7(2,3,4,5)6/h1-12H;/q+1;-1
InChIKeySAVJNGLMZXTZDP-UHFFFAOYSA-N
MW472.84 g/mol
LogP9.28
Rot. Bonds1

About 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate

1-chloro-5-phenylthianthren-5-ium hexafluorophosphate (PubChem CID 71301098) has the molecular formula C18H12ClF6PS2 and a molecular weight of 472.84 g/mol. Its IUPAC name is 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate.

Molecular Properties

Compound Name1-chloro-5-phenylthianthren-5-ium hexafluorophosphate
PubChem CID71301098
Molecular FormulaC18H12ClF6PS2
Molecular Weight472.84 g/mol
Exact Mass471.97
IUPAC Name1-chloro-5-phenylthianthren-5-ium hexafluorophosphate
SMILESClc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H12ClS2.F6P/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13;1-7(2,3,4,5)6/h1-12H;/q+1;-1
InChIKeySAVJNGLMZXTZDP-UHFFFAOYSA-N
XLogP9.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.84
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-Chlorophenyl)-2,3,7,8-tetrafluorothianthren-5-ium
CID 138961656
Thianthrenium, 5-phenyl-, hexafluorophosphate(1-) (1:1)
CID 44148104
Sulfonium, bis(chlorophenyl)phenyl-, hexafluorophosphate(1-)
CID 53470578
Sulfonium, (chlorophenyl)diphenyl-, hexafluorophosphate(1-)
CID 53470579
Chlorothianthrene
CID 22624821
1-Chloro-2,3-bis(phenylsulfanyl)benzene
CID 68785824
2,6-Dichlorothianthrene
CID 129657196
Thianthrenium, chloro-5-phenyl-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
CID 71301100
[[(Chlorophenyl)thio]phenyl]diphenylsulfonium hexafluorophosphate(1-)
CID 90474773
Sulfonium, (chlorophenyl)diphenyl-, (OC-6-11)-hexafluoroantimonate(1-) (1:1)
CID 91666539
(Chlorophenyl)[[(chlorophenyl)thio]phenyl]phenylsulfonium hexafluorophosphate(1-)
CID 91998076
1-Chloro-5-phenylthianthren-5-ium
CID 71301099

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate?
The IUPAC name of 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate (CID 71301098) is 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate.
What is the SMILES notation for 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate?
The canonical SMILES for 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate is Clc1cccc2c1Sc1ccccc1[S+]2c1ccccc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate?
The InChIKey is SAVJNGLMZXTZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClS2.F6P/c19-14-9-6-12-17-18(14)20-15-10-4-5-11-16(15)21(17)13-7-2-1-3-8-13;1-7(2,3,4,5)6/h1-12H;/q+1;-1.
What are the key properties of 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate?
1-chloro-5-phenylthianthren-5-ium hexafluorophosphate has a molecular weight of 472.84 g/mol, XLogP of 9.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-phenylthianthren-5-ium hexafluorophosphate is sourced from PubChem (CID 71301098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).