lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium

C21H21LiO6PPdS2- — CID 132850778

IUPAClithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium
SMILESC.Cc1ccc(S(=O)(=O)[O-])c(P(c2ccccc2)c2cc(C)ccc2S(=O)(=O)[O-])c1.[Li+].[Pd]
InChIInChI=1S/C20H19O6PS2.CH4.Li.Pd/c1-14-8-10-19(28(21,22)23)17(12-14)27(16-6-4-3-5-7-16)18-13-15(2)9-11-20(18)29(24,25)26;;;/h3-13H,1-2H3,(H,21,22,23)(H,24,25,26);1H4;;/q;;+1;/p-2
InChIKeyOBFOOPRZRAIUMC-UHFFFAOYSA-L
MW577.86 g/mol
LogP-0.49
Rot. Bonds5

About lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium

lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium (PubChem CID 132850778) has the molecular formula C21H21LiO6PPdS2- and a molecular weight of 577.86 g/mol. Its IUPAC name is lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium.

Molecular Properties

Compound Namelithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium
PubChem CID132850778
Molecular FormulaC21H21LiO6PPdS2-
Molecular Weight577.86 g/mol
Exact Mass576.97
IUPAC Namelithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium
SMILESC.Cc1ccc(S(=O)(=O)[O-])c(P(c2ccccc2)c2cc(C)ccc2S(=O)(=O)[O-])c1.[Li+].[Pd]
InChIInChI=1S/C20H19O6PS2.CH4.Li.Pd/c1-14-8-10-19(28(21,22)23)17(12-14)27(16-6-4-3-5-7-16)18-13-15(2)9-11-20(18)29(24,25)26;;;/h3-13H,1-2H3,(H,21,22,23)(H,24,25,26);1H4;;/q;;+1;/p-2
InChIKeyOBFOOPRZRAIUMC-UHFFFAOYSA-L
XLogP-0.49
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.86
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(2,4-dimethylphenyl)-phenylphosphane
CID 12046948
diazanium;4-methyl-3-[(2-methyl-5-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate
CID 118690082
cesium 2,5-dimethylbenzenesulfonate
CID 100951961
gold(1+);methanesulfonate;triphenylphosphane
CID 172719682
(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
CID 141372825
4-methyl-2-(3-nitrophenyl)benzenesulfonate
CID 21289275
methane;palladium;triphenylphosphane
CID 90407786
3-methylnaphthalene-1-sulfonate
CID 59366561
2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate
CID 175404619
2-(4-methylphenyl)sulfonylbenzenesulfonate
CID 22251002
2-[2,2,3,3,4,4-hexafluoro-5-(5-methyl-2-sulfonatophenyl)pentyl]-4-methylbenzenesulfonate
CID 71431241
dipotassium;2,5-dimethylbenzene-1,3-disulfonate
CID 102504104

Frequently Asked Questions

What is the IUPAC name of lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium?
The IUPAC name of lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium (CID 132850778) is lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium.
What is the SMILES notation for lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium?
The canonical SMILES for lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium is C.Cc1ccc(S(=O)(=O)[O-])c(P(c2ccccc2)c2cc(C)ccc2S(=O)(=O)[O-])c1.[Li+].[Pd].
What is the InChIKey of lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium?
The InChIKey is OBFOOPRZRAIUMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19O6PS2.CH4.Li.Pd/c1-14-8-10-19(28(21,22)23)17(12-14)27(16-6-4-3-5-7-16)18-13-15(2)9-11-20(18)29(24,25)26;;;/h3-13H,1-2H3,(H,21,22,23)(H,24,25,26);1H4;;/q;;+1;/p-2.
What are the key properties of lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium?
lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium has a molecular weight of 577.86 g/mol, XLogP of -0.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methane;4-methyl-2-[(5-methyl-2-sulfonatophenyl)-phenylphosphanyl]benzenesulfonate;palladium is sourced from PubChem (CID 132850778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).