hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane

C18H36O3PS- — CID 58049486

IUPAChydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C/CCCCCCCCOP([O-])(O)=S
InChIInChI=1S/C18H37O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23/h9-10H,2-8,11-18H2,1H3,(H2,19,20,23)/p-1/b10-9+
InChIKeyDSGBMMNDXFQXBM-MDZDMXLPSA-M
MW363.52 g/mol
LogP5.62
Rot. Bonds17

About hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane

hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane (PubChem CID 58049486) has the molecular formula C18H36O3PS- and a molecular weight of 363.52 g/mol. Its IUPAC name is hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namehydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
PubChem CID58049486
Molecular FormulaC18H36O3PS-
Molecular Weight363.52 g/mol
Exact Mass363.21
IUPAC Namehydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane
SMILESCCCCCCCC/C=C/CCCCCCCCOP([O-])(O)=S
InChIInChI=1S/C18H37O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23/h9-10H,2-8,11-18H2,1H3,(H2,19,20,23)/p-1/b10-9+
InChIKeyDSGBMMNDXFQXBM-MDZDMXLPSA-M
XLogP5.62
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105
O-[hydroxy-[(E)-octadec-9-enoxy]phosphinothioyl]hydroxylamine
CID 89066232
hydroxy-methylperoxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
CID 126575505
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
dichloro-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane
CID 118211592
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
[(Z)-octadec-9-enoxy]-propylphosphinic acid
CID 139947162
iron;[(Z)-octadec-9-enoxy]-[(Z)-octadec-9-enyl]phosphinic acid
CID 87602188
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751

Frequently Asked Questions

What is the IUPAC name of hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane?
The IUPAC name of hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane (CID 58049486) is hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane.
What is the SMILES notation for hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane?
The canonical SMILES for hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane is CCCCCCCC/C=C/CCCCCCCCOP([O-])(O)=S.
What is the InChIKey of hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane?
The InChIKey is DSGBMMNDXFQXBM-MDZDMXLPSA-M. The full InChI is InChI=1S/C18H37O3PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23/h9-10H,2-8,11-18H2,1H3,(H2,19,20,23)/p-1/b10-9+.
What are the key properties of hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane?
hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane has a molecular weight of 363.52 g/mol, XLogP of 5.62, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[(E)-octadec-9-enoxy]-oxido-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 58049486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).