1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene

C24H41O2PS2-2 — CID 101318658

IUPAC1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCc1cc(CCCCCCCCC)cc(O[P+]([O-])([S-])[S-])c1
InChIInChI=1S/C24H43O2PS2/c1-3-5-7-9-11-13-15-17-22-19-23(18-16-14-12-10-8-6-4-2)21-24(20-22)26-27(25,28)29/h19-21H,3-18H2,1-2H3,(H2,25,28,29)/p-2
InChIKeyYUQAORDJLYEUBZ-UHFFFAOYSA-L
MW456.70 g/mol
LogP7.78
Rot. Bonds18

About 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene

1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene (PubChem CID 101318658) has the molecular formula C24H41O2PS2-2 and a molecular weight of 456.70 g/mol. Its IUPAC name is 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene.

Molecular Properties

Compound Name1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
PubChem CID101318658
Molecular FormulaC24H41O2PS2-2
Molecular Weight456.70 g/mol
Exact Mass456.23
IUPAC Name1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCc1cc(CCCCCCCCC)cc(O[P+]([O-])([S-])[S-])c1
InChIInChI=1S/C24H43O2PS2/c1-3-5-7-9-11-13-15-17-22-19-23(18-16-14-12-10-8-6-4-2)21-24(20-22)26-27(25,28)29/h19-21H,3-18H2,1-2H3,(H2,25,28,29)/p-2
InChIKeyYUQAORDJLYEUBZ-UHFFFAOYSA-L
XLogP7.78
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.70
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
CID 101318793
1,2-di(nonyl)-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318656
zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318677
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
CID 101318768
zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
2-(3,5-dihexylphenoxy)propane-1-sulfonic acid
CID 101315365

Frequently Asked Questions

What is the IUPAC name of 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene?
The IUPAC name of 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene (CID 101318658) is 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene.
What is the SMILES notation for 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene?
The canonical SMILES for 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene is CCCCCCCCCc1cc(CCCCCCCCC)cc(O[P+]([O-])([S-])[S-])c1.
What is the InChIKey of 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene?
The InChIKey is YUQAORDJLYEUBZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H43O2PS2/c1-3-5-7-9-11-13-15-17-22-19-23(18-16-14-12-10-8-6-4-2)21-24(20-22)26-27(25,28)29/h19-21H,3-18H2,1-2H3,(H2,25,28,29)/p-2.
What are the key properties of 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene?
1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene has a molecular weight of 456.70 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 1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene is sourced from PubChem (CID 101318658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).