2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane

C19H41O5PS — CID 73033787

IUPAC2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCOCC(COP(O)(O)=S)OCCCCCCCC
InChIInChI=1S/C19H41O5PS/c1-3-5-7-9-11-13-15-22-17-19(18-24-25(20,21)26)23-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,20,21,26)
InChIKeyPLCCQSPJUXGEHV-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.33
Rot. Bonds20

About 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane

2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 73033787) has the molecular formula C19H41O5PS and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID73033787
Molecular FormulaC19H41O5PS
Molecular Weight412.57 g/mol
Exact Mass412.24
IUPAC Name2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCOCC(COP(O)(O)=S)OCCCCCCCC
InChIInChI=1S/C19H41O5PS/c1-3-5-7-9-11-13-15-22-17-19(18-24-25(20,21)26)23-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,20,21,26)
InChIKeyPLCCQSPJUXGEHV-UHFFFAOYSA-N
XLogP5.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.33
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 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane (CID 73033787) is 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane is CCCCCCCCOCC(COP(O)(O)=S)OCCCCCCCC.
What is the InChIKey of 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is PLCCQSPJUXGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41O5PS/c1-3-5-7-9-11-13-15-22-17-19(18-24-25(20,21)26)23-16-14-12-10-8-6-4-2/h19H,3-18H2,1-2H3,(H2,20,21,26).
What are the key properties of 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane?
2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 412.57 g/mol, XLogP of 5.33, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioctoxypropoxy-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 73033787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).