tris(1-dodecylsulfanylethyl) phosphate

C42H87O4PS3 — CID 87744810

IUPACtris(1-dodecylsulfanylethyl) phosphate
SMILESCCCCCCCCCCCCSC(C)OP(=O)(OC(C)SCCCCCCCCCCCC)OC(C)SCCCCCCCCCCCC
InChIInChI=1S/C42H87O4PS3/c1-7-10-13-16-19-22-25-28-31-34-37-48-40(4)44-47(43,45-41(5)49-38-35-32-29-26-23-20-17-14-11-8-2)46-42(6)50-39-36-33-30-27-24-21-18-15-12-9-3/h40-42H,7-39H2,1-6H3
InChIKeyBBPVMNKGVPKPBC-UHFFFAOYSA-N
MW783.33 g/mol
LogP17.14
Rot. Bonds42

About tris(1-dodecylsulfanylethyl) phosphate

tris(1-dodecylsulfanylethyl) phosphate (PubChem CID 87744810) has the molecular formula C42H87O4PS3 and a molecular weight of 783.33 g/mol. Its IUPAC name is tris(1-dodecylsulfanylethyl) phosphate.

Molecular Properties

Compound Nametris(1-dodecylsulfanylethyl) phosphate
PubChem CID87744810
Molecular FormulaC42H87O4PS3
Molecular Weight783.33 g/mol
Exact Mass782.55
IUPAC Nametris(1-dodecylsulfanylethyl) phosphate
SMILESCCCCCCCCCCCCSC(C)OP(=O)(OC(C)SCCCCCCCCCCCC)OC(C)SCCCCCCCCCCCC
InChIInChI=1S/C42H87O4PS3/c1-7-10-13-16-19-22-25-28-31-34-37-48-40(4)44-47(43,45-41(5)49-38-35-32-29-26-23-20-17-14-11-8-2)46-42(6)50-39-36-33-30-27-24-21-18-15-12-9-3/h40-42H,7-39H2,1-6H3
InChIKeyBBPVMNKGVPKPBC-UHFFFAOYSA-N
XLogP17.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.33
LogP ≤ 517.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tris(1-hexylsulfanylethyl) phosphate
CID 87744029
1-hexadecylsulfanylethyl dihydrogen phosphate
CID 140560713
1-dodecylsulfanylethoxy dihydrogen phosphate
CID 87744640
1-[1-(1-pentylsulfanylethoxy)ethylsulfanyl]pentane
CID 87210973
1-(1-ethoxyethylsulfanyl)dodecane
CID 173426954
1-octylsulfanylethyl hydrogen carbonate
CID 19418291
4-octadecylsulfanylpentan-2-yl dihydrogen phosphate
CID 88719780
triheptatriacontan-19-yl phosphate
CID 87670645
1-(difluoromethylsulfanyl)hexane
CID 162535464
1-hydroperoxysulfanyloctane diphosphate
CID 22766196
2-dotriacontylsulfanylpropanoic acid
CID 175148208
trioctan-3-yl phosphate
CID 22497520

Frequently Asked Questions

What is the IUPAC name of tris(1-dodecylsulfanylethyl) phosphate?
The IUPAC name of tris(1-dodecylsulfanylethyl) phosphate (CID 87744810) is tris(1-dodecylsulfanylethyl) phosphate.
What is the SMILES notation for tris(1-dodecylsulfanylethyl) phosphate?
The canonical SMILES for tris(1-dodecylsulfanylethyl) phosphate is CCCCCCCCCCCCSC(C)OP(=O)(OC(C)SCCCCCCCCCCCC)OC(C)SCCCCCCCCCCCC.
What is the InChIKey of tris(1-dodecylsulfanylethyl) phosphate?
The InChIKey is BBPVMNKGVPKPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87O4PS3/c1-7-10-13-16-19-22-25-28-31-34-37-48-40(4)44-47(43,45-41(5)49-38-35-32-29-26-23-20-17-14-11-8-2)46-42(6)50-39-36-33-30-27-24-21-18-15-12-9-3/h40-42H,7-39H2,1-6H3.
What are the key properties of tris(1-dodecylsulfanylethyl) phosphate?
tris(1-dodecylsulfanylethyl) phosphate has a molecular weight of 783.33 g/mol, XLogP of 17.14, 42 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-dodecylsulfanylethyl) phosphate is sourced from PubChem (CID 87744810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).