bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate

C54H87F6O2PS — CID 22342239

IUPACbis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C54H87O2S.F6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48-55-50-40-44-53(45-41-50)57(52-38-34-33-35-39-52)54-46-42-51(43-47-54)56-49-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h33-35,38-47H,3-32,36-37,48-49H2,1-2H3;/q+1;-1
InChIKeyIMFNFOXCUMGTHK-UHFFFAOYSA-N
MW945.32 g/mol
LogP21.44
Rot. Bonds39

About bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate

bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate (PubChem CID 22342239) has the molecular formula C54H87F6O2PS and a molecular weight of 945.32 g/mol. Its IUPAC name is bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate.

Molecular Properties

Compound Namebis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
PubChem CID22342239
Molecular FormulaC54H87F6O2PS
Molecular Weight945.32 g/mol
Exact Mass944.61
IUPAC Namebis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C54H87O2S.F6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48-55-50-40-44-53(45-41-50)57(52-38-34-33-35-39-52)54-46-42-51(43-47-54)56-49-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h33-35,38-47H,3-32,36-37,48-49H2,1-2H3;/q+1;-1
InChIKeyIMFNFOXCUMGTHK-UHFFFAOYSA-N
XLogP21.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds39
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.32
LogP ≤ 521.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
pentoxybenzene;undecane
CID 174778179
bis[4-(2-hydroxyethoxy)phenyl]-phenylsulfanium hexafluorophosphate
CID 141214793
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate?
The IUPAC name of bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate (CID 22342239) is bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate.
What is the SMILES notation for bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate?
The canonical SMILES for bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate is CCCCCCCCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate?
The InChIKey is IMFNFOXCUMGTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H87O2S.F6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36-48-55-50-40-44-53(45-41-50)57(52-38-34-33-35-39-52)54-46-42-51(43-47-54)56-49-37-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-7(2,3,4,5)6/h33-35,38-47H,3-32,36-37,48-49H2,1-2H3;/q+1;-1.
What are the key properties of bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate?
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate has a molecular weight of 945.32 g/mol, XLogP of 21.44, 39 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate is sourced from PubChem (CID 22342239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).