1-[decoxy(octylsulfanyl)phosphoryl]oxydecane

C28H59O3PS — CID 88718944

IUPAC1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)SCCCCCCCC
InChIInChI=1S/C28H59O3PS/c1-4-7-10-13-16-18-20-23-26-30-32(29,33-28-25-22-15-12-9-6-3)31-27-24-21-19-17-14-11-8-5-2/h4-28H2,1-3H3
InChIKeyZZCBPKZOSVVOQQ-UHFFFAOYSA-N
MW506.82 g/mol
LogP11.50
Rot. Bonds28

About 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane

1-[decoxy(octylsulfanyl)phosphoryl]oxydecane (PubChem CID 88718944) has the molecular formula C28H59O3PS and a molecular weight of 506.82 g/mol. Its IUPAC name is 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane.

Molecular Properties

Compound Name1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
PubChem CID88718944
Molecular FormulaC28H59O3PS
Molecular Weight506.82 g/mol
Exact Mass506.39
IUPAC Name1-[decoxy(octylsulfanyl)phosphoryl]oxydecane
SMILESCCCCCCCCCCOP(=O)(OCCCCCCCCCC)SCCCCCCCC
InChIInChI=1S/C28H59O3PS/c1-4-7-10-13-16-18-20-23-26-30-32(29,33-28-25-22-15-12-9-6-3)31-27-24-21-19-17-14-11-8-5-2/h4-28H2,1-3H3
InChIKeyZZCBPKZOSVVOQQ-UHFFFAOYSA-N
XLogP11.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.82
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
CID 88718866
1-[butylsulfanyl(hexoxy)phosphoryl]oxyhexane
CID 170848700
1-[bis(2-ethoxyethoxy)phosphorylsulfanyl]nonane
CID 21153148
octoxy-bis(octylsulfanyl)-sulfanylidene-λ5-phosphane
CID 54515285
didecoxy-decylsulfanyl-sulfanylidene-lambda5-phosphane
CID 12598537
butoxy(octylsulfanyl)phosphinic acid;zinc
CID 175444603
1-[dodecoxy(ethyl)phosphoryl]oxydodecane
CID 154323164
1-[ethyl(octoxy)phosphoryl]oxyoctane
CID 574233
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
hydroxy-sulfanylidene-triacontoxy-triacontylsulfanyl-λ5-phosphane
CID 161189025
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976

Frequently Asked Questions

What is the IUPAC name of 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane?
The IUPAC name of 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane (CID 88718944) is 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane.
What is the SMILES notation for 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane?
The canonical SMILES for 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane is CCCCCCCCCCOP(=O)(OCCCCCCCCCC)SCCCCCCCC.
What is the InChIKey of 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane?
The InChIKey is ZZCBPKZOSVVOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H59O3PS/c1-4-7-10-13-16-18-20-23-26-30-32(29,33-28-25-22-15-12-9-6-3)31-27-24-21-19-17-14-11-8-5-2/h4-28H2,1-3H3.
What are the key properties of 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane?
1-[decoxy(octylsulfanyl)phosphoryl]oxydecane has a molecular weight of 506.82 g/mol, XLogP of 11.50, 28 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[decoxy(octylsulfanyl)phosphoryl]oxydecane is sourced from PubChem (CID 88718944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).