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

C34H61O2PS2Zn — CID 101318768

IUPACzinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCCCCCC.[Zn+2]
InChIInChI=1S/C34H63O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-29-30-34(36-37(35,38)39)31-33(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-31H,3-28H2,1-2H3,(H2,35,38,39);/q;+2/p-2
InChIKeyPVTPRBVGKMBPBY-UHFFFAOYSA-L
MW662.36 g/mol
LogP11.68
Rot. Bonds28

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

zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene (PubChem CID 101318768) has the molecular formula C34H61O2PS2Zn and a molecular weight of 662.36 g/mol. Its IUPAC name is zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene.

Molecular Properties

Compound Namezinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
PubChem CID101318768
Molecular FormulaC34H61O2PS2Zn
Molecular Weight662.36 g/mol
Exact Mass660.31
IUPAC Namezinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene
SMILESCCCCCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCCCCCC.[Zn+2]
InChIInChI=1S/C34H63O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-29-30-34(36-37(35,38)39)31-33(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-31H,3-28H2,1-2H3,(H2,35,38,39);/q;+2/p-2
InChIKeyPVTPRBVGKMBPBY-UHFFFAOYSA-L
XLogP11.68
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.36
LogP ≤ 511.68
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 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318677
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 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318860
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
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 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene?
The IUPAC name of zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene (CID 101318768) is zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene.
What is the SMILES notation for zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene?
The canonical SMILES for zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene is CCCCCCCCCCCCCCc1ccc(O[P+]([O-])([S-])[S-])cc1CCCCCCCCCCCCCC.[Zn+2].
What is the InChIKey of zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene?
The InChIKey is PVTPRBVGKMBPBY-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H63O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-29-30-34(36-37(35,38)39)31-33(32)28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h29-31H,3-28H2,1-2H3,(H2,35,38,39);/q;+2/p-2.
What are the key properties of zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene?
zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene has a molecular weight of 662.36 g/mol, XLogP of 11.68, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 4-[oxido(disulfido)phosphaniumyl]oxy-1,2-di(tetradecyl)benzene is sourced from PubChem (CID 101318768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).