zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene

C24H41O2PS2Zn — CID 101318651

IUPACzinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.[Zn+2]
InChIInChI=1S/C24H43O2PS2.Zn/c1-3-5-7-9-11-13-15-17-22-19-20-23(24(21-22)26-27(25,28)29)18-16-14-12-10-8-6-4-2;/h19-21H,3-18H2,1-2H3,(H2,25,28,29);/q;+2/p-2
InChIKeyPAGBXHGVVWTZCE-UHFFFAOYSA-L
MW522.09 g/mol
LogP7.78
Rot. Bonds18

About zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene

zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene (PubChem CID 101318651) has the molecular formula C24H41O2PS2Zn and a molecular weight of 522.09 g/mol. Its IUPAC name is zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene.

Molecular Properties

Compound Namezinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
PubChem CID101318651
Molecular FormulaC24H41O2PS2Zn
Molecular Weight522.09 g/mol
Exact Mass520.16
IUPAC Namezinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCc1ccc(CCCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.[Zn+2]
InChIInChI=1S/C24H43O2PS2.Zn/c1-3-5-7-9-11-13-15-17-22-19-20-23(24(21-22)26-27(25,28)29)18-16-14-12-10-8-6-4-2;/h19-21H,3-18H2,1-2H3,(H2,25,28,29);/q;+2/p-2
InChIKeyPAGBXHGVVWTZCE-UHFFFAOYSA-L
XLogP7.78
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.09
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318677
zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
CID 101318768
4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
CID 101318793
1,2-di(nonyl)-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318656
sodium 1-(2,5-diheptylphenoxy)propane-1-sulfonate
CID 101315526
1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
CID 101318693
1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318658
sodium 3-[2,5-di(nonyl)phenoxy]butane-2-sulfonate
CID 101315926
sodium 2-(2,5-dihexylphenoxy)butane-1-sulfonate
CID 101315430

Frequently Asked Questions

What is the IUPAC name of zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The IUPAC name of zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene (CID 101318651) is zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene.
What is the SMILES notation for zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The canonical SMILES for zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene is CCCCCCCCCc1ccc(CCCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.[Zn+2].
What is the InChIKey of zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The InChIKey is PAGBXHGVVWTZCE-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H43O2PS2.Zn/c1-3-5-7-9-11-13-15-17-22-19-20-23(24(21-22)26-27(25,28)29)18-16-14-12-10-8-6-4-2;/h19-21H,3-18H2,1-2H3,(H2,25,28,29);/q;+2/p-2.
What are the key properties of zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene has a molecular weight of 522.09 g/mol, XLogP of 7.78, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene is sourced from PubChem (CID 101318651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).