1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium

C23H19F6S+ — CID 159046435

IUPAC1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FCC(F)(F)C(F)=C(F)F
InChIInChI=1S/C19H17S.C4H2F6/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;5-1-4(9,10)2(6)3(7)8/h2-15H,1H3;1H2/q+1;
InChIKeyJWSFOYPCDQPQRF-UHFFFAOYSA-N
MW441.46 g/mol
LogP7.76
Rot. Bonds5

About 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium

1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium (PubChem CID 159046435) has the molecular formula C23H19F6S+ and a molecular weight of 441.46 g/mol. Its IUPAC name is 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium
PubChem CID159046435
Molecular FormulaC23H19F6S+
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FCC(F)(F)C(F)=C(F)F
InChIInChI=1S/C19H17S.C4H2F6/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;5-1-4(9,10)2(6)3(7)8/h2-15H,1H3;1H2/q+1;
InChIKeyJWSFOYPCDQPQRF-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.46
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)-diphenylsulfanium bromide
CID 23133059
bis(4-methylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172792663
bis(4-methylphenyl)-phenylsulfanium tetrafluoroborate
CID 23133245
[4-(4-methylphenyl)phenyl]-diphenylsulfanium
CID 172737703
bis(4-methylphenyl)-phenylsulfanium;(4-methoxyphenyl)-diphenylsulfanium;(4-methylphenyl)-diphenylsulfanium;tetrakis(trifluoromethanesulfonate);tris(4-methylphenyl)sulfanium
CID 159993942
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 23393598
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
methyl 2,2-difluoropropanoate;triphenylsulfanium
CID 161483852
bis(4-hydroxyphenyl)-(4-methylphenyl)sulfanium
CID 22901782
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
[4-(2-ethoxy-3,3,3-trifluoro-2-methylpropoxy)phenyl]-(4-methylphenyl)-phenylsulfanium
CID 159209585
toluene;2,2,2-trifluoroethanol
CID 67743203

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium?
The IUPAC name of 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium (CID 159046435) is 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium.
What is the SMILES notation for 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium?
The canonical SMILES for 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.FCC(F)(F)C(F)=C(F)F.
What is the InChIKey of 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium?
The InChIKey is JWSFOYPCDQPQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17S.C4H2F6/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;5-1-4(9,10)2(6)3(7)8/h2-15H,1H3;1H2/q+1;.
What are the key properties of 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium?
1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium has a molecular weight of 441.46 g/mol, XLogP of 7.76, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4-hexafluorobut-1-ene;(4-methylphenyl)-diphenylsulfanium is sourced from PubChem (CID 159046435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).