(2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane

C20H43O5PS — CID 71569054

IUPAC(2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCOC(COC)COP(O)(O)=S
InChIInChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27)
InChIKeyZQTPCGHWXXJLER-UHFFFAOYSA-N
MW426.60 g/mol
LogP5.72
Rot. Bonds21

About (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane

(2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 71569054) has the molecular formula C20H43O5PS and a molecular weight of 426.60 g/mol. Its IUPAC name is (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name(2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID71569054
Molecular FormulaC20H43O5PS
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name(2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCCCCCCCCCOC(COC)COP(O)(O)=S
InChIInChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27)
InChIKeyZQTPCGHWXXJLER-UHFFFAOYSA-N
XLogP5.72
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 55.72
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 (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane (CID 71569054) is (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane is CCCCCCCCCCCCCCCCOC(COC)COP(O)(O)=S.
What is the InChIKey of (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is ZQTPCGHWXXJLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43O5PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-20(18-23-2)19-25-26(21,22)27/h20H,3-19H2,1-2H3,(H2,21,22,27).
What are the key properties of (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane?
(2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 426.60 g/mol, XLogP of 5.72, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecoxy-3-methoxypropoxy)-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 71569054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).