butoxy(octylsulfanyl)phosphinic acid;zinc

C12H27O3PSZn — CID 175444603

IUPACbutoxy(octylsulfanyl)phosphinic acid;zinc
SMILESCCCCCCCCSP(=O)(O)OCCCC.[Zn]
InChIInChI=1S/C12H27O3PS.Zn/c1-3-5-7-8-9-10-12-17-16(13,14)15-11-6-4-2;/h3-12H2,1-2H3,(H,13,14);
InChIKeyNUKXJODRDRBYKE-UHFFFAOYSA-N
MW347.78 g/mol
LogP4.99
Rot. Bonds12

About butoxy(octylsulfanyl)phosphinic acid;zinc

butoxy(octylsulfanyl)phosphinic acid;zinc (PubChem CID 175444603) has the molecular formula C12H27O3PSZn and a molecular weight of 347.78 g/mol. Its IUPAC name is butoxy(octylsulfanyl)phosphinic acid;zinc.

Molecular Properties

Compound Namebutoxy(octylsulfanyl)phosphinic acid;zinc
PubChem CID175444603
Molecular FormulaC12H27O3PSZn
Molecular Weight347.78 g/mol
Exact Mass346.07
IUPAC Namebutoxy(octylsulfanyl)phosphinic acid;zinc
SMILESCCCCCCCCSP(=O)(O)OCCCC.[Zn]
InChIInChI=1S/C12H27O3PS.Zn/c1-3-5-7-8-9-10-12-17-16(13,14)15-11-6-4-2;/h3-12H2,1-2H3,(H,13,14);
InChIKeyNUKXJODRDRBYKE-UHFFFAOYSA-N
XLogP4.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
hydroxy-octoxy-octylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073233
hydroxy-nonoxy-nonylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073286
decylsulfanylphosphonic acid
CID 21217457
4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
hydroxy-pentoxy-pentylsulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 87073414
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
hydroxy-sulfanylidene-triacontoxy-triacontylsulfanyl-λ5-phosphane
CID 161189025
dioctyl hydrogen phosphate;zinc
CID 20743274
butyl heptyl hydrogen phosphate
CID 86151412

Frequently Asked Questions

What is the IUPAC name of butoxy(octylsulfanyl)phosphinic acid;zinc?
The IUPAC name of butoxy(octylsulfanyl)phosphinic acid;zinc (CID 175444603) is butoxy(octylsulfanyl)phosphinic acid;zinc.
What is the SMILES notation for butoxy(octylsulfanyl)phosphinic acid;zinc?
The canonical SMILES for butoxy(octylsulfanyl)phosphinic acid;zinc is CCCCCCCCSP(=O)(O)OCCCC.[Zn].
What is the InChIKey of butoxy(octylsulfanyl)phosphinic acid;zinc?
The InChIKey is NUKXJODRDRBYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O3PS.Zn/c1-3-5-7-8-9-10-12-17-16(13,14)15-11-6-4-2;/h3-12H2,1-2H3,(H,13,14);.
What are the key properties of butoxy(octylsulfanyl)phosphinic acid;zinc?
butoxy(octylsulfanyl)phosphinic acid;zinc has a molecular weight of 347.78 g/mol, XLogP of 4.99, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butoxy(octylsulfanyl)phosphinic acid;zinc is sourced from PubChem (CID 175444603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).