bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate

C55H87F3O5S2 — CID 22342206

IUPACbis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C54H87O2S.CHF3O3S/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;2-1(3,4)8(5,6)7/h33-35,38-47H,3-32,36-37,48-49H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDFVAQXQERHAURH-UHFFFAOYSA-M
MW949.42 g/mol
LogP18.11
Rot. Bonds39

About bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate

bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate (PubChem CID 22342206) has the molecular formula C55H87F3O5S2 and a molecular weight of 949.42 g/mol. Its IUPAC name is bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namebis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
PubChem CID22342206
Molecular FormulaC55H87F3O5S2
Molecular Weight949.42 g/mol
Exact Mass948.59
IUPAC Namebis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C54H87O2S.CHF3O3S/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;2-1(3,4)8(5,6)7/h33-35,38-47H,3-32,36-37,48-49H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyDFVAQXQERHAURH-UHFFFAOYSA-M
XLogP18.11
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds39
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.42
LogP ≤ 518.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
CID 69116517

Frequently Asked Questions

What is the IUPAC name of bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate (CID 22342206) is bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate is CCCCCCCCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccc(OCCCCCCCCCCCCCCCCCC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
The InChIKey is DFVAQXQERHAURH-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H87O2S.CHF3O3S/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;2-1(3,4)8(5,6)7/h33-35,38-47H,3-32,36-37,48-49H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate?
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate has a molecular weight of 949.42 g/mol, XLogP of 18.11, 39 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 22342206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).