diphenyl-(4-undecoxyphenyl)sulfanium acetate

C31H40O3S — CID 162330387

IUPACdiphenyl-(4-undecoxyphenyl)sulfanium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H37OS.C2H4O2/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;1-2(3)4/h10-15,17-24H,2-9,16,25H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJQXUIRIHMODGSH-UHFFFAOYSA-M
MW492.73 g/mol
LogP7.45
Rot. Bonds14

About diphenyl-(4-undecoxyphenyl)sulfanium acetate

diphenyl-(4-undecoxyphenyl)sulfanium acetate (PubChem CID 162330387) has the molecular formula C31H40O3S and a molecular weight of 492.73 g/mol. Its IUPAC name is diphenyl-(4-undecoxyphenyl)sulfanium acetate.

Molecular Properties

Compound Namediphenyl-(4-undecoxyphenyl)sulfanium acetate
PubChem CID162330387
Molecular FormulaC31H40O3S
Molecular Weight492.73 g/mol
Exact Mass492.27
IUPAC Namediphenyl-(4-undecoxyphenyl)sulfanium acetate
SMILESCC(=O)[O-].CCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C29H37OS.C2H4O2/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;1-2(3)4/h10-15,17-24H,2-9,16,25H2,1H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyJQXUIRIHMODGSH-UHFFFAOYSA-M
XLogP7.45
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 57.45
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

hydrogen carbonate;tris(4-hexoxyphenyl)sulfanium
CID 161198618
butanoate;(4-pentoxyphenyl)-diphenylsulfanium
CID 158869247
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
hydrogen carbonate;[4-[(2-methylpropan-2-yl)oxy]phenyl]-diphenylsulfanium;(4-pentoxyphenyl)-diphenylsulfanium
CID 162250534
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
bis(4-octadecoxyphenyl)-phenylsulfanium hexafluorophosphate
CID 22342239
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
bis(bis(4-octoxyphenyl)-phenylsulfanium);1,1,2,2-tetrafluoroethane-1,2-disulfonate
CID 175756760
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389
heptanoate;triphenylsulfanium
CID 87067214
acetic acid;butoxybenzene
CID 162338086
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of diphenyl-(4-undecoxyphenyl)sulfanium acetate?
The IUPAC name of diphenyl-(4-undecoxyphenyl)sulfanium acetate (CID 162330387) is diphenyl-(4-undecoxyphenyl)sulfanium acetate.
What is the SMILES notation for diphenyl-(4-undecoxyphenyl)sulfanium acetate?
The canonical SMILES for diphenyl-(4-undecoxyphenyl)sulfanium acetate is CC(=O)[O-].CCCCCCCCCCCOc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of diphenyl-(4-undecoxyphenyl)sulfanium acetate?
The InChIKey is JQXUIRIHMODGSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H37OS.C2H4O2/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;1-2(3)4/h10-15,17-24H,2-9,16,25H2,1H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of diphenyl-(4-undecoxyphenyl)sulfanium acetate?
diphenyl-(4-undecoxyphenyl)sulfanium acetate has a molecular weight of 492.73 g/mol, XLogP of 7.45, 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 acetate is sourced from PubChem (CID 162330387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).