4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene

C36H65O2PS2-2 — CID 101318793

IUPAC4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
SMILESCCCCCCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCCCCCCC
InChIInChI=1S/C36H67O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-31-32-36(38-39(37,40)41)33-35(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33H,3-30H2,1-2H3,(H2,37,40,41)/p-2
InChIKeyZOJQBDJBHWMNQA-UHFFFAOYSA-L
MW625.02 g/mol
LogP12.46
Rot. Bonds30

About 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene

4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene (PubChem CID 101318793) has the molecular formula C36H65O2PS2-2 and a molecular weight of 625.02 g/mol. Its IUPAC name is 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene.

Molecular Properties

Compound Name4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
PubChem CID101318793
Molecular FormulaC36H65O2PS2-2
Molecular Weight625.02 g/mol
Exact Mass624.42
IUPAC Name4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene
SMILESCCCCCCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCCCCCCC
InChIInChI=1S/C36H67O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-31-32-36(38-39(37,40)41)33-35(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33H,3-30H2,1-2H3,(H2,37,40,41)/p-2
InChIKeyZOJQBDJBHWMNQA-UHFFFAOYSA-L
XLogP12.46
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.02
LogP ≤ 512.46
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

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
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
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
1,3-di(nonyl)-5-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318658
3-(3,4-diheptylphenoxy)propan-1-ol
CID 21351892
1-[oxido(disulfido)phosphaniumyl]oxy-2,3-di(undecyl)benzene
CID 101318693
sodium 1-[3,4-di(nonyl)phenoxy]propane-2-sulfonate
CID 101315850
1,2-dibutyl-4-methoxybenzene
CID 153315966

Frequently Asked Questions

What is the IUPAC name of 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene?
The IUPAC name of 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene (CID 101318793) is 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene.
What is the SMILES notation for 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene?
The canonical SMILES for 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene is CCCCCCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCCCCCCC.
What is the InChIKey of 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene?
The InChIKey is ZOJQBDJBHWMNQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H67O2PS2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-31-32-36(38-39(37,40)41)33-35(34)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-33H,3-30H2,1-2H3,(H2,37,40,41)/p-2.
What are the key properties of 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene?
4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene has a molecular weight of 625.02 g/mol, XLogP of 12.46, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(pentadecyl)benzene is sourced from PubChem (CID 101318793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).