lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride

C24H27ClLiO6PPdS — CID 139147558

IUPAClithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride
SMILESCC(C)=O.COc1ccccc1P(c1ccc(CO)cc1)c1ccccc1S(=O)(=O)[O-].[CH3-].[Cl-].[Li+].[Pd+2]
InChIInChI=1S/C20H19O5PS.C3H6O.CH3.ClH.Li.Pd/c1-25-17-6-2-3-7-18(17)26(16-12-10-15(14-21)11-13-16)19-8-4-5-9-20(19)27(22,23)24;1-3(2)4;;;;/h2-13,21H,14H2,1H3,(H,22,23,24);1-2H3;1H3;1H;;/q;;-1;;+1;+2/p-2
InChIKeyRINUQMLDIYTTSX-UHFFFAOYSA-L
MW623.33 g/mol
LogP-3.10
Rot. Bonds6

About lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride

lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride (PubChem CID 139147558) has the molecular formula C24H27ClLiO6PPdS and a molecular weight of 623.33 g/mol. Its IUPAC name is lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride.

Molecular Properties

Compound Namelithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride
PubChem CID139147558
Molecular FormulaC24H27ClLiO6PPdS
Molecular Weight623.33 g/mol
Exact Mass622.01
IUPAC Namelithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride
SMILESCC(C)=O.COc1ccccc1P(c1ccc(CO)cc1)c1ccccc1S(=O)(=O)[O-].[CH3-].[Cl-].[Li+].[Pd+2]
InChIInChI=1S/C20H19O5PS.C3H6O.CH3.ClH.Li.Pd/c1-25-17-6-2-3-7-18(17)26(16-12-10-15(14-21)11-13-16)19-8-4-5-9-20(19)27(22,23)24;1-3(2)4;;;;/h2-13,21H,14H2,1H3,(H,22,23,24);1-2H3;1H3;1H;;/q;;-1;;+1;+2/p-2
InChIKeyRINUQMLDIYTTSX-UHFFFAOYSA-L
XLogP-3.10
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.33
LogP ≤ 5-3.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride with MolForge

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Related Compounds

sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride
CID 139114968
bis(2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate);palladium(2+)
CID 162373258
2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;2,6-dimethylpyridine;palladium(2+)
CID 16756581
2-bis[2-(2,6-dimethoxyphenyl)phenyl]phosphanylbenzenesulfonate;carbanide;palladium(2+);pyridine
CID 25041913
acetic acid;2-[3-bis(2-sulfonatophenyl)phosphanylpropyl-(2-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(palladium(2+))
CID 173242051
[2-bis(2-methoxyphenyl)phosphanylphenyl]methanol
CID 153279008
[4-(2-methoxyphenoxy)phenyl]methanol
CID 28946116
acetic acid;[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;ruthenium
CID 10865680
[4-[(2-methoxyphenyl)methyl]phenyl]methanol
CID 54205335
lithium bis(2-methoxyphenyl)phosphinite
CID 22052788
2-bis(4-hexyl-2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-bis(2-propan-2-ylphenyl)phosphanylbenzenesulfonic acid;2-[(2-methoxyphenyl)-(2-propan-2-ylphenyl)phosphanyl]benzenesulfonic acid
CID 158413249
2-diphenylphosphanyl-6-methoxyphenol
CID 58759318

Frequently Asked Questions

What is the IUPAC name of lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride?
The IUPAC name of lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride (CID 139147558) is lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride.
What is the SMILES notation for lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride?
The canonical SMILES for lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride is CC(C)=O.COc1ccccc1P(c1ccc(CO)cc1)c1ccccc1S(=O)(=O)[O-].[CH3-].[Cl-].[Li+].[Pd+2].
What is the InChIKey of lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride?
The InChIKey is RINUQMLDIYTTSX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19O5PS.C3H6O.CH3.ClH.Li.Pd/c1-25-17-6-2-3-7-18(17)26(16-12-10-15(14-21)11-13-16)19-8-4-5-9-20(19)27(22,23)24;1-3(2)4;;;;/h2-13,21H,14H2,1H3,(H,22,23,24);1-2H3;1H3;1H;;/q;;-1;;+1;+2/p-2.
What are the key properties of lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride?
lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride has a molecular weight of 623.33 g/mol, XLogP of -3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride is sourced from PubChem (CID 139147558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).