(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate

C24H25F3O4S2 — CID 158064907

IUPAC(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H25OS.CHF3O3S/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;2-1(3,4)8(5,6)7/h4-9,11-18H,2-3,10,19H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyFLCITZWXUKGTKU-UHFFFAOYSA-M
MW498.59 g/mol
LogP6.40
Rot. Bonds8

About (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate

(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate (PubChem CID 158064907) has the molecular formula C24H25F3O4S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
PubChem CID158064907
Molecular FormulaC24H25F3O4S2
Molecular Weight498.59 g/mol
Exact Mass498.11
IUPAC Name(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
SMILESCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H25OS.CHF3O3S/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;2-1(3,4)8(5,6)7/h4-9,11-18H,2-3,10,19H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyFLCITZWXUKGTKU-UHFFFAOYSA-M
XLogP6.40
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.59
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
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
(2-butoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 23133224
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
(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
methane;(4-methoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate;bis(triphenylsulfanium)
CID 159553561

Frequently Asked Questions

What is the IUPAC name of (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The IUPAC name of (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate (CID 158064907) is (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate is CCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
The InChIKey is FLCITZWXUKGTKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25OS.CHF3O3S/c1-2-3-10-19-24-20-15-17-23(18-16-20)25(21-11-6-4-7-12-21)22-13-8-5-9-14-22;2-1(3,4)8(5,6)7/h4-9,11-18H,2-3,10,19H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate?
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate has a molecular weight of 498.59 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 158064907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).