10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate

C17H17F6OPS — CID 16753820

IUPAC10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
SMILESCC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H17OS.F6P/c1-3-8-13(2)19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19;1-7(2,3,4,5)6/h4-12H,3H2,1-2H3;/q+1;-1/b13-8-;
InChIKeyKPGUTAOCBNZGKE-MGAWDJABSA-N
MW414.35 g/mol
LogP8.52
Rot. Bonds2

About 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate

10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate (PubChem CID 16753820) has the molecular formula C17H17F6OPS and a molecular weight of 414.35 g/mol. Its IUPAC name is 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate.

Molecular Properties

Compound Name10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
PubChem CID16753820
Molecular FormulaC17H17F6OPS
Molecular Weight414.35 g/mol
Exact Mass414.06
IUPAC Name10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
SMILESCC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C17H17OS.F6P/c1-3-8-13(2)19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19;1-7(2,3,4,5)6/h4-12H,3H2,1-2H3;/q+1;-1/b13-8-;
InChIKeyKPGUTAOCBNZGKE-MGAWDJABSA-N
XLogP8.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.35
LogP ≤ 58.52
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

10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753633
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
CID 16753634
10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16755082
5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
CID 11749454
10-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
CID 16755093
10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
CID 11343049
10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
CID 16754899
10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
CID 16754901
tris(dibenzo-p-dioxin);heptakis(N,N-dimethylethanamine);ethane
CID 160928703
10-hept-1-ynylphenoxathiin-10-ium
CID 11559992
3-methylbut-2-enyl-[[3-methylbut-2-enyl(diphenyl)phosphaniumyl]methyl]-diphenylphosphanium hexafluorophosphate
CID 45044837

Frequently Asked Questions

What is the IUPAC name of 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate?
The IUPAC name of 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate (CID 16753820) is 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate.
What is the SMILES notation for 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate?
The canonical SMILES for 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate is CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate?
The InChIKey is KPGUTAOCBNZGKE-MGAWDJABSA-N. The full InChI is InChI=1S/C17H17OS.F6P/c1-3-8-13(2)19-16-11-6-4-9-14(16)18-15-10-5-7-12-17(15)19;1-7(2,3,4,5)6/h4-12H,3H2,1-2H3;/q+1;-1/b13-8-;.
What are the key properties of 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate?
10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate has a molecular weight of 414.35 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate is sourced from PubChem (CID 16753820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).