zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)

C16H40O16P6S4Zn — CID 87587439

IUPACzinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)
SMILESCCCCOP(=O)(O)OP(=S)([S-])OP(=O)(O)OCCCC.CCCCOP(=O)(O)OP(=S)([S-])OP(=O)(O)OCCCC.[Zn+2]
InChIInChI=1S/2C8H21O8P3S2.Zn/c2*1-3-5-7-13-17(9,10)15-19(20,21)16-18(11,12)14-8-6-4-2;/h2*3-8H2,1-2H3,(H,9,10)(H,11,12)(H,20,21);/q;;+2/p-2
InChIKeyGSWZPSRFQXGQSH-UHFFFAOYSA-L
MW867.98 g/mol
LogP7.25
Rot. Bonds24

About zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)

zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate) (PubChem CID 87587439) has the molecular formula C16H40O16P6S4Zn and a molecular weight of 867.98 g/mol. Its IUPAC name is zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate).

Molecular Properties

Compound Namezinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)
PubChem CID87587439
Molecular FormulaC16H40O16P6S4Zn
Molecular Weight867.98 g/mol
Exact Mass865.89
IUPAC Namezinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)
SMILESCCCCOP(=O)(O)OP(=S)([S-])OP(=O)(O)OCCCC.CCCCOP(=O)(O)OP(=S)([S-])OP(=O)(O)OCCCC.[Zn+2]
InChIInChI=1S/2C8H21O8P3S2.Zn/c2*1-3-5-7-13-17(9,10)15-19(20,21)16-18(11,12)14-8-6-4-2;/h2*3-8H2,1-2H3,(H,9,10)(H,11,12)(H,20,21);/q;;+2/p-2
InChIKeyGSWZPSRFQXGQSH-UHFFFAOYSA-L
XLogP7.25
TPSA223.04 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.98
LogP ≤ 57.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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

butyl phosphono hydrogen phosphate
CID 22278195
dibutyl hydrogen phosphate
CID 158586372
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
butyl heptyl hydrogen phosphate
CID 86151412
hexyl nonyl hydrogen phosphate
CID 23169649
decyl dodecyl hydrogen phosphate
CID 20810618
hexadecyl hexyl hydrogen phosphate
CID 15132676
[butoxy(3-hydroxypropoxy)phosphoryl] [hydroxy(3-hydroxypropoxy)phosphoryl] 3-hydroxypropyl phosphate
CID 150987727
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)?
The IUPAC name of zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate) (CID 87587439) is zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate).
What is the SMILES notation for zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)?
The canonical SMILES for zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate) is CCCCOP(=O)(O)OP(=S)([S-])OP(=O)(O)OCCCC.CCCCOP(=O)(O)OP(=S)([S-])OP(=O)(O)OCCCC.[Zn+2].
What is the InChIKey of zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)?
The InChIKey is GSWZPSRFQXGQSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H21O8P3S2.Zn/c2*1-3-5-7-13-17(9,10)15-19(20,21)16-18(11,12)14-8-6-4-2;/h2*3-8H2,1-2H3,(H,9,10)(H,11,12)(H,20,21);/q;;+2/p-2.
What are the key properties of zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate)?
zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate) has a molecular weight of 867.98 g/mol, XLogP of 7.25, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis([[butoxy(hydroxy)phosphoryl]oxy-sulfidophosphinothioyl] butyl hydrogen phosphate) is sourced from PubChem (CID 87587439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).