(3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane

C20H42O5PS- — CID 164687030

IUPAC(3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCOCC(COP([O-])(O)=S)OC
InChIInChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20(23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27)/p-1
InChIKeyJHQLZXCGDHCZSG-UHFFFAOYSA-M
MW425.59 g/mol
LogP5.09
Rot. Bonds21

About (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane

(3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane (PubChem CID 164687030) has the molecular formula C20H42O5PS- and a molecular weight of 425.59 g/mol. Its IUPAC name is (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
PubChem CID164687030
Molecular FormulaC20H42O5PS-
Molecular Weight425.59 g/mol
Exact Mass425.25
IUPAC Name(3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCOCC(COP([O-])(O)=S)OC
InChIInChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20(23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27)/p-1
InChIKeyJHQLZXCGDHCZSG-UHFFFAOYSA-M
XLogP5.09
TPSA70.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
The IUPAC name of (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane (CID 164687030) is (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCOCC(COP([O-])(O)=S)OC.
What is the InChIKey of (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
The InChIKey is JHQLZXCGDHCZSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-18-20(23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27)/p-1.
What are the key properties of (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane?
(3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane has a molecular weight of 425.59 g/mol, XLogP of 5.09, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methoxypropoxy)-hydroxy-oxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 164687030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).