sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride

C27H33ClNaO7PPdS — CID 139114968

IUPACsodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride
SMILESCC(C)=O.CC(C)=O.COc1ccccc1P(c1ccccc1OC)c1ccccc1S(=O)(=O)[O-].[CH3-].[Cl-].[Na+].[Pd+2]
InChIInChI=1S/C20H19O5PS.2C3H6O.CH3.ClH.Na.Pd/c1-24-15-9-3-5-11-17(15)26(18-12-6-4-10-16(18)25-2)19-13-7-8-14-20(19)27(21,22)23;2*1-3(2)4;;;;/h3-14H,1-2H3,(H,21,22,23);2*1-2H3;1H3;1H;;/q;;;-1;;+1;+2/p-2
InChIKeyKPHXLSYSWFHZLX-UHFFFAOYSA-L
MW697.46 g/mol
LogP-1.99
Rot. Bonds6

About sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride

sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride (PubChem CID 139114968) has the molecular formula C27H33ClNaO7PPdS and a molecular weight of 697.46 g/mol. Its IUPAC name is sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride.

Molecular Properties

Compound Namesodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride
PubChem CID139114968
Molecular FormulaC27H33ClNaO7PPdS
Molecular Weight697.46 g/mol
Exact Mass696.03
IUPAC Namesodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride
SMILESCC(C)=O.CC(C)=O.COc1ccccc1P(c1ccccc1OC)c1ccccc1S(=O)(=O)[O-].[CH3-].[Cl-].[Na+].[Pd+2]
InChIInChI=1S/C20H19O5PS.2C3H6O.CH3.ClH.Na.Pd/c1-24-15-9-3-5-11-17(15)26(18-12-6-4-10-16(18)25-2)19-13-7-8-14-20(19)27(21,22)23;2*1-3(2)4;;;;/h3-14H,1-2H3,(H,21,22,23);2*1-2H3;1H3;1H;;/q;;;-1;;+1;+2/p-2
InChIKeyKPHXLSYSWFHZLX-UHFFFAOYSA-L
XLogP-1.99
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.46
LogP ≤ 5-1.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride with MolForge

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Related Compounds

bis(2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate);palladium(2+)
CID 162373258
lithium;carbanide;2-[[4-(hydroxymethyl)phenyl]-(2-methoxyphenyl)phosphanyl]benzenesulfonate;palladium(2+);propan-2-one;chloride
CID 139147558
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
sodium 2-(2-methylprop-2-enoyloxy)benzenesulfonate
CID 23690021
lithium bis(2-methoxyphenyl)phosphinite
CID 22052788
acetic acid;[2-(2-diphenylphosphanyl-6-methoxyphenyl)-3-methoxyphenyl]-diphenylphosphane;ruthenium
CID 10865680
sodium 4-methoxy-3-methylazulene-1-sulfonate
CID 23690666
[2-bis(2-methoxyphenyl)phosphanylphenyl]methanol
CID 153279008
lithium 2-dichlorophosphanylbenzenesulfonate
CID 167508079
3-(2-methoxyphenyl)sulfonylbutan-2-one
CID 64637155

Frequently Asked Questions

What is the IUPAC name of sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride?
The IUPAC name of sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride (CID 139114968) is sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride.
What is the SMILES notation for sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride?
The canonical SMILES for sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride is CC(C)=O.CC(C)=O.COc1ccccc1P(c1ccccc1OC)c1ccccc1S(=O)(=O)[O-].[CH3-].[Cl-].[Na+].[Pd+2].
What is the InChIKey of sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride?
The InChIKey is KPHXLSYSWFHZLX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H19O5PS.2C3H6O.CH3.ClH.Na.Pd/c1-24-15-9-3-5-11-17(15)26(18-12-6-4-10-16(18)25-2)19-13-7-8-14-20(19)27(21,22)23;2*1-3(2)4;;;;/h3-14H,1-2H3,(H,21,22,23);2*1-2H3;1H3;1H;;/q;;;-1;;+1;+2/p-2.
What are the key properties of sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride?
sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride has a molecular weight of 697.46 g/mol, XLogP of -1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bis(2-methoxyphenyl)phosphanylbenzenesulfonate;carbanide;palladium(2+);bis(propan-2-one);chloride is sourced from PubChem (CID 139114968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).