trizinc;sulfidosulfanylbenzene;phosphate

C18H15O4PS6Zn3 — CID 159774955

IUPACtrizinc;sulfidosulfanylbenzene;phosphate
SMILESO=P([O-])([O-])[O-].[S-]Sc1ccccc1.[S-]Sc1ccccc1.[S-]Sc1ccccc1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C6H6S2.H3O4P.3Zn/c3*7-8-6-4-2-1-3-5-6;1-5(2,3)4;;;/h3*1-5,7H;(H3,1,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyKYYKHPQPGHIJPH-UHFFFAOYSA-H
MW714.86 g/mol
LogP3.89
Rot. Bonds3

About trizinc;sulfidosulfanylbenzene;phosphate

trizinc;sulfidosulfanylbenzene;phosphate (PubChem CID 159774955) has the molecular formula C18H15O4PS6Zn3 and a molecular weight of 714.86 g/mol. Its IUPAC name is trizinc;sulfidosulfanylbenzene;phosphate.

Molecular Properties

Compound Nametrizinc;sulfidosulfanylbenzene;phosphate
PubChem CID159774955
Molecular FormulaC18H15O4PS6Zn3
Molecular Weight714.86 g/mol
Exact Mass709.69
IUPAC Nametrizinc;sulfidosulfanylbenzene;phosphate
SMILESO=P([O-])([O-])[O-].[S-]Sc1ccccc1.[S-]Sc1ccccc1.[S-]Sc1ccccc1.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C6H6S2.H3O4P.3Zn/c3*7-8-6-4-2-1-3-5-6;1-5(2,3)4;;;/h3*1-5,7H;(H3,1,2,3,4);;;/q;;;;3*+2/p-6
InChIKeyKYYKHPQPGHIJPH-UHFFFAOYSA-H
XLogP3.89
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.86
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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

phenylsulfanylazanium;phosphate
CID 159130947
1,1'-biphenyl;neodymium(3+);phosphate
CID 87071793
tris(triphenylsulfanium);phosphate
CID 160987641
zinc dioxido-phenylsulfanyl-sulfanylidene-λ5-phosphane
CID 141038117
tris(diphenylphosphanium);phosphate
CID 158131338
aluminum;phenol;phosphate;hydrate
CID 175894244
difluorophosphorylsulfanylbenzene
CID 23416246
tripotassium;phenoxybenzene;phosphate
CID 160692134
tripotassium;benzoic acid;phosphate
CID 174758799
lithium diphenylphosphinate
CID 23680317
copper dioxido-oxo-phenyl-λ5-phosphane
CID 68627267
tetrakis(N-oxido-N-phenylhydroxylamine) diphosphate
CID 20978317

Frequently Asked Questions

What is the IUPAC name of trizinc;sulfidosulfanylbenzene;phosphate?
The IUPAC name of trizinc;sulfidosulfanylbenzene;phosphate (CID 159774955) is trizinc;sulfidosulfanylbenzene;phosphate.
What is the SMILES notation for trizinc;sulfidosulfanylbenzene;phosphate?
The canonical SMILES for trizinc;sulfidosulfanylbenzene;phosphate is O=P([O-])([O-])[O-].[S-]Sc1ccccc1.[S-]Sc1ccccc1.[S-]Sc1ccccc1.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;sulfidosulfanylbenzene;phosphate?
The InChIKey is KYYKHPQPGHIJPH-UHFFFAOYSA-H. The full InChI is InChI=1S/3C6H6S2.H3O4P.3Zn/c3*7-8-6-4-2-1-3-5-6;1-5(2,3)4;;;/h3*1-5,7H;(H3,1,2,3,4);;;/q;;;;3*+2/p-6.
What are the key properties of trizinc;sulfidosulfanylbenzene;phosphate?
trizinc;sulfidosulfanylbenzene;phosphate has a molecular weight of 714.86 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;sulfidosulfanylbenzene;phosphate is sourced from PubChem (CID 159774955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).