1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene

C22H37O2PS2-2 — CID 101318632

IUPAC1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCc1ccc(CCCCCCCC)c(O[P+]([O-])([S-])[S-])c1
InChIInChI=1S/C22H39O2PS2/c1-3-5-7-9-11-13-15-20-17-18-21(16-14-12-10-8-6-4-2)22(19-20)24-25(23,26)27/h17-19H,3-16H2,1-2H3,(H2,23,26,27)/p-2
InChIKeyKGUWAHDHNCKKDU-UHFFFAOYSA-L
MW428.64 g/mol
LogP7.00
Rot. Bonds16

About 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene

1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene (PubChem CID 101318632) has the molecular formula C22H37O2PS2-2 and a molecular weight of 428.64 g/mol. Its IUPAC name is 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene.

Molecular Properties

Compound Name1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
PubChem CID101318632
Molecular FormulaC22H37O2PS2-2
Molecular Weight428.64 g/mol
Exact Mass428.20
IUPAC Name1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCc1ccc(CCCCCCCC)c(O[P+]([O-])([S-])[S-])c1
InChIInChI=1S/C22H39O2PS2/c1-3-5-7-9-11-13-15-20-17-18-21(16-14-12-10-8-6-4-2)22(19-20)24-25(23,26)27/h17-19H,3-16H2,1-2H3,(H2,23,26,27)/p-2
InChIKeyKGUWAHDHNCKKDU-UHFFFAOYSA-L
XLogP7.00
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 57.00
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

zinc 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
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
zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
CID 101318768
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 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The IUPAC name of 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene (CID 101318632) is 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene.
What is the SMILES notation for 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The canonical SMILES for 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene is CCCCCCCCc1ccc(CCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.
What is the InChIKey of 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The InChIKey is KGUWAHDHNCKKDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H39O2PS2/c1-3-5-7-9-11-13-15-20-17-18-21(16-14-12-10-8-6-4-2)22(19-20)24-25(23,26)27/h17-19H,3-16H2,1-2H3,(H2,23,26,27)/p-2.
What are the key properties of 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene has a molecular weight of 428.64 g/mol, XLogP of 7.00, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene is sourced from PubChem (CID 101318632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).