[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium

C34H60O6PS+ — CID 150721911

IUPAC[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H59O6PS/c1-5-8-10-12-14-16-18-23-28-42-32(26-22-17-15-13-11-9-6-2)30(4)39-40-34(41-36,38-27-7-3)33(35)37-29-31-24-20-19-21-25-31/h19-21,24-25,30,32H,5-18,22-23,26-29H2,1-4H3/p+1
InChIKeyJQALWZRQEGLXPP-UHFFFAOYSA-O
MW627.89 g/mol
LogP10.55
Rot. Bonds29

About [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium

[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium (PubChem CID 150721911) has the molecular formula C34H60O6PS+ and a molecular weight of 627.89 g/mol. Its IUPAC name is [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium.

Molecular Properties

Compound Name[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
PubChem CID150721911
Molecular FormulaC34H60O6PS+
Molecular Weight627.89 g/mol
Exact Mass627.38
IUPAC Name[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
SMILESCCCCCCCCCCSC(CCCCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)OCc1ccccc1
InChIInChI=1S/C34H59O6PS/c1-5-8-10-12-14-16-18-23-28-42-32(26-22-17-15-13-11-9-6-2)30(4)39-40-34(41-36,38-27-7-3)33(35)37-29-31-24-20-19-21-25-31/h19-21,24-25,30,32H,5-18,22-23,26-29H2,1-4H3/p+1
InChIKeyJQALWZRQEGLXPP-UHFFFAOYSA-O
XLogP10.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.89
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[1-(3-dodecylsulfanylundecan-2-yloxy)-2-oxo-2-phenylmethoxyethyl]-propoxyphosphinic acid
CID 54239098
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
benzyl 2-hydroxydecanoate
CID 139390218
benzyl 2-decyldodecanoate
CID 129279401
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162

Frequently Asked Questions

What is the IUPAC name of [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium?
The IUPAC name of [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium (CID 150721911) is [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium.
What is the SMILES notation for [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium?
The canonical SMILES for [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium is CCCCCCCCCCSC(CCCCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)OCc1ccccc1.
What is the InChIKey of [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium?
The InChIKey is JQALWZRQEGLXPP-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H59O6PS/c1-5-8-10-12-14-16-18-23-28-42-32(26-22-17-15-13-11-9-6-2)30(4)39-40-34(41-36,38-27-7-3)33(35)37-29-31-24-20-19-21-25-31/h19-21,24-25,30,32H,5-18,22-23,26-29H2,1-4H3/p+1.
What are the key properties of [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium?
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium has a molecular weight of 627.89 g/mol, XLogP of 10.55, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium is sourced from PubChem (CID 150721911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).