10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate

C18H17F6OPS — CID 16753633

IUPAC10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
SMILESC=CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H17OS.F6P/c1-3-4-9-14(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/h3,5-13H,1,4H2,2H3;/q+1;-1/b14-9-;
InChIKeyDQDFEMXVIUBPRM-WQRRWHLMSA-N
MW426.36 g/mol
LogP8.69
Rot. Bonds3

About 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate

10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate (PubChem CID 16753633) has the molecular formula C18H17F6OPS and a molecular weight of 426.36 g/mol. Its IUPAC name is 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate.

Molecular Properties

Compound Name10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
PubChem CID16753633
Molecular FormulaC18H17F6OPS
Molecular Weight426.36 g/mol
Exact Mass426.06
IUPAC Name10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate
SMILESC=CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C18H17OS.F6P/c1-3-4-9-14(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/h3,5-13H,1,4H2,2H3;/q+1;-1/b14-9-;
InChIKeyDQDFEMXVIUBPRM-WQRRWHLMSA-N
XLogP8.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 58.69
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium
CID 16753634
10-[(Z)-pent-2-en-2-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16753820
10-[(E)-hex-2-en-2-yl]phenoxathiin-10-ium
CID 16753912
10-[(Z)-hex-2-en-3-yl]phenoxathiin-10-ium hexafluorophosphate
CID 16755082
10-(1-phenoxathiin-10-ium-10-ylhex-5-en-2-yl)phenoxathiin-10-ium dihexafluorophosphate
CID 16754901
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
5-[(Z)-pent-2-en-2-yl]thianthren-5-ium
CID 11749454
10-[(2S,3R)-2-phenoxathiin-10-ium-10-ylheptan-3-yl]phenoxathiin-10-ium dihexafluorophosphate
CID 16754899
(2Z)-hexa-2,5-dien-2-ol
CID 102117953
9-ethenylxanthen-9-ol
CID 19261468
2-methylprop-1-ene;prop-2-enylbenzene
CID 142174904

Frequently Asked Questions

What is the IUPAC name of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate?
The IUPAC name of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate (CID 16753633) is 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate.
What is the SMILES notation for 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate?
The canonical SMILES for 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate is C=CC/C=C(/C)[S+]1c2ccccc2Oc2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate?
The InChIKey is DQDFEMXVIUBPRM-WQRRWHLMSA-N. The full InChI is InChI=1S/C18H17OS.F6P/c1-3-4-9-14(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/h3,5-13H,1,4H2,2H3;/q+1;-1/b14-9-;.
What are the key properties of 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate?
10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate has a molecular weight of 426.36 g/mol, XLogP of 8.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2Z)-hexa-2,5-dien-2-yl]phenoxathiin-10-ium hexafluorophosphate is sourced from PubChem (CID 16753633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).