10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate

C18H19F6OPS — CID 16755082

IUPAC10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
SMILESC/C=C(/CCC)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H19OS.F6P/c1-3-9-14(4-2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20;1-7(2,3,4,5)6/h4-8,10-13H,3,9H2,1-2H3;/q+1;-1/b14-4-;
InChIKeyYISOWECDSRJNDU-CYBPKNTASA-N
MW428.38 g/mol
LogP8.91
Rot. Bonds3

About 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate

10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate (PubChem CID 16755082) has the molecular formula C18H19F6OPS and a molecular weight of 428.38 g/mol. Its IUPAC name is 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate.

Molecular Properties

Compound Name10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
PubChem CID16755082
Molecular FormulaC18H19F6OPS
Molecular Weight428.38 g/mol
Exact Mass428.08
IUPAC Name10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
SMILESC/C=C(/CCC)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H19OS.F6P/c1-3-9-14(4-2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20;1-7(2,3,4,5)6/h4-8,10-13H,3,9H2,1-2H3;/q+1;-1/b14-4-;
InChIKeyYISOWECDSRJNDU-CYBPKNTASA-N
XLogP8.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 58.91
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-[(E)-oct-4-en-4-yl]phenoxathiin-10-ium
CID 16755093
10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753820
10-[(E)-6-phenoxathiin-10-ium-10-yldec-5-en-5-yl]phenoxathiin-10-ium
CID 11343049
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-[(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
10-hept-1-ynylphenoxathiin-10-ium
CID 11559992
2-pent-1-en-2-yl-1,3,2-benzodioxaborole
CID 134903924
8-propyl-8,8'-spirobi[7,9-dioxa-8-silanuidabicyclo[4.3.0]nona-1,3,5-triene]
CID 138973780
[chloro(phosphoroso)amino] propanoate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 175109184
2-propyl-1,3-benzodioxole;hydrochloride
CID 172752983

Frequently Asked Questions

What is the IUPAC name of 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate?
The IUPAC name of 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate (CID 16755082) is 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate.
What is the SMILES notation for 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate?
The canonical SMILES for 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate is C/C=C(/CCC)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate?
The InChIKey is YISOWECDSRJNDU-CYBPKNTASA-N. The full InChI is InChI=1S/C18H19OS.F6P/c1-3-9-14(4-2)20-17-12-7-5-10-15(17)19-16-11-6-8-13-18(16)20;1-7(2,3,4,5)6/h4-8,10-13H,3,9H2,1-2H3;/q+1;-1/b14-4-;.
What are the key properties of 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate?
10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate has a molecular weight of 428.38 g/mol, XLogP of 8.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate is sourced from PubChem (CID 16755082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).