diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate

C31H37F3O3S — CID 172843882

IUPACdiphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H37OS.C2HF3O2/c1-2-3-4-5-6-7-8-9-16-25-30-26-21-23-29(24-22-26)31(27-17-12-10-13-18-27)28-19-14-11-15-20-28;3-2(4,5)1(6)7/h10-15,17-24H,2-9,16,25H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyXDRSIUHGAVSQFZ-UHFFFAOYSA-M
MW546.70 g/mol
LogP7.99
Rot. Bonds14

About diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate

diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate (PubChem CID 172843882) has the molecular formula C31H37F3O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namediphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
PubChem CID172843882
Molecular FormulaC31H37F3O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC Namediphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H37OS.C2HF3O2/c1-2-3-4-5-6-7-8-9-16-25-30-26-21-23-29(24-22-26)31(27-17-12-10-13-18-27)28-19-14-11-15-20-28;3-2(4,5)1(6)7/h10-15,17-24H,2-9,16,25H2,1H3;(H,6,7)/q+1;/p-1
InChIKeyXDRSIUHGAVSQFZ-UHFFFAOYSA-M
XLogP7.99
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(4-undecoxyphenyl)sulfanium acetate
CID 162330387
hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
bis(4-hexylphenyl)-phenylsulfanium;2,2,2-trifluoroacetate
CID 172836354
phenyl-bis(2,4,6-tributoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172837881
dodecyl benzoate;nickel(2+);bis(2,2,2-trifluoroacetate)
CID 161352792
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
The IUPAC name of diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate (CID 172843882) is diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate.
What is the SMILES notation for diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
The canonical SMILES for diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate is CCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
The InChIKey is XDRSIUHGAVSQFZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37OS.C2HF3O2/c1-2-3-4-5-6-7-8-9-16-25-30-26-21-23-29(24-22-26)31(27-17-12-10-13-18-27)28-19-14-11-15-20-28;3-2(4,5)1(6)7/h10-15,17-24H,2-9,16,25H2,1H3;(H,6,7)/q+1;/p-1.
What are the key properties of diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate?
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate has a molecular weight of 546.70 g/mol, XLogP of 7.99, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 172843882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).