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

C42H77O2PS2Zn — CID 101318860

IUPACzinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.[Zn+2]
InChIInChI=1S/C42H79O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-38-41(42(39-40)44-45(43,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37-39H,3-36H2,1-2H3,(H2,43,46,47);/q;+2/p-2
InChIKeyLIDCHKQUVSWBMN-UHFFFAOYSA-L
MW774.57 g/mol
LogP14.80
Rot. Bonds36

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

zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene (PubChem CID 101318860) has the molecular formula C42H77O2PS2Zn and a molecular weight of 774.57 g/mol. Its IUPAC name is zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene.

Molecular Properties

Compound Namezinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
PubChem CID101318860
Molecular FormulaC42H77O2PS2Zn
Molecular Weight774.57 g/mol
Exact Mass772.44
IUPAC Namezinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
SMILESCCCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.[Zn+2]
InChIInChI=1S/C42H79O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-38-41(42(39-40)44-45(43,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37-39H,3-36H2,1-2H3,(H2,43,46,47);/q;+2/p-2
InChIKeyLIDCHKQUVSWBMN-UHFFFAOYSA-L
XLogP14.80
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.57
LogP ≤ 514.80
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 1,4-di(nonyl)-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318651
zinc 2-[oxido(disulfido)phosphaniumyl]oxy-1,4-di(pentadecyl)benzene
CID 101318788
1,4-dioctyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318632
zinc 1,2-didecyl-4-[oxido(disulfido)phosphaniumyl]oxybenzene
CID 101318677
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
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 zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The IUPAC name of zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene (CID 101318860) is zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene.
What is the SMILES notation for zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The canonical SMILES for zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene is CCCCCCCCCCCCCCCCCCc1ccc(CCCCCCCCCCCCCCCCCC)c(O[P+]([O-])([S-])[S-])c1.[Zn+2].
What is the InChIKey of zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
The InChIKey is LIDCHKQUVSWBMN-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H79O2PS2.Zn/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-37-38-41(42(39-40)44-45(43,46)47)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37-39H,3-36H2,1-2H3,(H2,43,46,47);/q;+2/p-2.
What are the key properties of zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene?
zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene has a molecular weight of 774.57 g/mol, XLogP of 14.80, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc 1,4-dioctadecyl-2-[oxido(disulfido)phosphaniumyl]oxybenzene is sourced from PubChem (CID 101318860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).