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

C26H45O2PS2Zn — CID 101318677

IUPACzinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCC.[Zn+2]
InChIInChI=1S/C26H47O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-24-21-22-26(28-29(27,30)31)23-25(24)20-18-16-14-12-10-8-6-4-2;/h21-23H,3-20H2,1-2H3,(H2,27,30,31);/q;+2/p-2
InChIKeyATKGHQAGFZFDCI-UHFFFAOYSA-L
MW550.14 g/mol
LogP8.56
Rot. Bonds20

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

zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene (PubChem CID 101318677) has the molecular formula C26H45O2PS2Zn and a molecular weight of 550.14 g/mol. Its IUPAC name is zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene.

Molecular Properties

Compound Namezinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
PubChem CID101318677
Molecular FormulaC26H45O2PS2Zn
Molecular Weight550.14 g/mol
Exact Mass548.19
IUPAC Namezinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCC.[Zn+2]
InChIInChI=1S/C26H47O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-24-21-22-26(28-29(27,30)31)23-25(24)20-18-16-14-12-10-8-6-4-2;/h21-23H,3-20H2,1-2H3,(H2,27,30,31);/q;+2/p-2
InChIKeyATKGHQAGFZFDCI-UHFFFAOYSA-L
XLogP8.56
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.14
LogP ≤ 58.56
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 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
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
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
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 zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene?
The IUPAC name of zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene (CID 101318677) is zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene.
What is the SMILES notation for zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene?
The canonical SMILES for zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene is CCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCC.[Zn+2].
What is the InChIKey of zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene?
The InChIKey is ATKGHQAGFZFDCI-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H47O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-24-21-22-26(28-29(27,30)31)23-25(24)20-18-16-14-12-10-8-6-4-2;/h21-23H,3-20H2,1-2H3,(H2,27,30,31);/q;+2/p-2.
What are the key properties of zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene?
zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene has a molecular weight of 550.14 g/mol, XLogP of 8.56, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene is sourced from PubChem (CID 101318677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).