dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane

C22H47O5PS — CID 11648176

IUPACdihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIInChI=1S/C22H47O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h22H,3-21H2,1-2H3,(H2,23,24,29)
InChIKeyJYAROLONGLXUOT-UHFFFAOYSA-N
MW454.65 g/mol
LogP6.51
Rot. Bonds23

About dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane

dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane (PubChem CID 11648176) has the molecular formula C22H47O5PS and a molecular weight of 454.65 g/mol. Its IUPAC name is dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namedihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
PubChem CID11648176
Molecular FormulaC22H47O5PS
Molecular Weight454.65 g/mol
Exact Mass454.29
IUPAC Namedihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC
InChIInChI=1S/C22H47O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h22H,3-21H2,1-2H3,(H2,23,24,29)
InChIKeyJYAROLONGLXUOT-UHFFFAOYSA-N
XLogP6.51
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.51
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
The IUPAC name of dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane (CID 11648176) is dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane.
What is the SMILES notation for dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
The canonical SMILES for dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCCCOCC(COP(O)(O)=S)OC.
What is the InChIKey of dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
The InChIKey is JYAROLONGLXUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22(25-2)21-27-28(23,24)29/h22H,3-21H2,1-2H3,(H2,23,24,29).
What are the key properties of dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane?
dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane has a molecular weight of 454.65 g/mol, XLogP of 6.51, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-(2-methoxy-3-octadecoxypropoxy)-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 11648176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).