1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane

C34H71O3PS — CID 88718866

IUPAC1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
SMILESCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)SCCCCCCCCCC
InChIInChI=1S/C34H71O3PS/c1-4-7-10-13-16-19-21-23-26-29-32-36-38(35,39-34-31-28-25-18-15-12-9-6-3)37-33-30-27-24-22-20-17-14-11-8-5-2/h4-34H2,1-3H3
InChIKeyGZGTWCSLIMQUJK-UHFFFAOYSA-N
MW590.98 g/mol
LogP13.84
Rot. Bonds34

About 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane

1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane (PubChem CID 88718866) has the molecular formula C34H71O3PS and a molecular weight of 590.98 g/mol. Its IUPAC name is 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane.

Molecular Properties

Compound Name1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
PubChem CID88718866
Molecular FormulaC34H71O3PS
Molecular Weight590.98 g/mol
Exact Mass590.49
IUPAC Name1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane
SMILESCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)SCCCCCCCCCC
InChIInChI=1S/C34H71O3PS/c1-4-7-10-13-16-19-21-23-26-29-32-36-38(35,39-34-31-28-25-18-15-12-9-6-3)37-33-30-27-24-22-20-17-14-11-8-5-2/h4-34H2,1-3H3
InChIKeyGZGTWCSLIMQUJK-UHFFFAOYSA-N
XLogP13.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.98
LogP ≤ 513.84
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-[decoxy(octylsulfanyl)phosphoryl]oxydecane
CID 88718944
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-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane?
The IUPAC name of 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane (CID 88718866) is 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane.
What is the SMILES notation for 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane?
The canonical SMILES for 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane is CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)SCCCCCCCCCC.
What is the InChIKey of 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane?
The InChIKey is GZGTWCSLIMQUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H71O3PS/c1-4-7-10-13-16-19-21-23-26-29-32-36-38(35,39-34-31-28-25-18-15-12-9-6-3)37-33-30-27-24-22-20-17-14-11-8-5-2/h4-34H2,1-3H3.
What are the key properties of 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane?
1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane has a molecular weight of 590.98 g/mol, XLogP of 13.84, 34 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[decylsulfanyl(dodecoxy)phosphoryl]oxydodecane is sourced from PubChem (CID 88718866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).