hydrogen sulfate;palladium(2+);2-phenylaniline

C12H11NO4PdS — CID 166559034

IUPAChydrogen sulfate;palladium(2+);2-phenylaniline
SMILESNc1ccccc1-c1[c-]cccc1.O=S(=O)([O-])O.[Pd+2]
InChIInChI=1S/C12H10N.H2O4S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-6,8-9H,13H2;(H2,1,2,3,4);/q-1;;+2/p-1
InChIKeyQWSHAHWIBPWOHO-UHFFFAOYSA-M
MW371.71 g/mol
LogP1.74
Rot. Bonds1

About hydrogen sulfate;palladium(2+);2-phenylaniline

hydrogen sulfate;palladium(2+);2-phenylaniline (PubChem CID 166559034) has the molecular formula C12H11NO4PdS and a molecular weight of 371.71 g/mol. Its IUPAC name is hydrogen sulfate;palladium(2+);2-phenylaniline.

Molecular Properties

Compound Namehydrogen sulfate;palladium(2+);2-phenylaniline
PubChem CID166559034
Molecular FormulaC12H11NO4PdS
Molecular Weight371.71 g/mol
Exact Mass370.94
IUPAC Namehydrogen sulfate;palladium(2+);2-phenylaniline
SMILESNc1ccccc1-c1[c-]cccc1.O=S(=O)([O-])O.[Pd+2]
InChIInChI=1S/C12H10N.H2O4S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-6,8-9H,13H2;(H2,1,2,3,4);/q-1;;+2/p-1
InChIKeyQWSHAHWIBPWOHO-UHFFFAOYSA-M
XLogP1.74
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.71
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;bis(palladium);bis(2-phenylaniline)
CID 117064808
potassium;palladium(2+);2-phenylaniline;carbonate
CID 162533153
ethane;palladium;2-phenylaniline
CID 176694795
methanesulfonic acid;palladium;2-phenylaniline;tris(tritert-butylphosphanium)
CID 175727482
CID 171371398
CID 171371398
1,1'-biphenyl;palladium;2-phenylaniline
CID 174222698
4-ditert-butylphosphanyl-N,N-dimethylaniline;methanesulfonate;palladium(2+);2-phenylaniline
CID 171000066
butyl(docosyl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
CID 175985152
dichloromethane;methanesulfonic acid;palladium;2-phenylaniline;tricyclohexylphosphane
CID 121237574
ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonate;palladium(2+);2-phenylaniline
CID 129011198
[3-bis(3-methoxyphenyl)phosphanylphenyl] methanesulfonate;methanesulfonic acid;palladium;2-phenylaniline
CID 171935064
ditert-butyl-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane;methanesulfonic acid;palladium;2-phenylaniline
CID 121237775

Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;palladium(2+);2-phenylaniline?
The IUPAC name of hydrogen sulfate;palladium(2+);2-phenylaniline (CID 166559034) is hydrogen sulfate;palladium(2+);2-phenylaniline.
What is the SMILES notation for hydrogen sulfate;palladium(2+);2-phenylaniline?
The canonical SMILES for hydrogen sulfate;palladium(2+);2-phenylaniline is Nc1ccccc1-c1[c-]cccc1.O=S(=O)([O-])O.[Pd+2].
What is the InChIKey of hydrogen sulfate;palladium(2+);2-phenylaniline?
The InChIKey is QWSHAHWIBPWOHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N.H2O4S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h1-6,8-9H,13H2;(H2,1,2,3,4);/q-1;;+2/p-1.
What are the key properties of hydrogen sulfate;palladium(2+);2-phenylaniline?
hydrogen sulfate;palladium(2+);2-phenylaniline has a molecular weight of 371.71 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;palladium(2+);2-phenylaniline is sourced from PubChem (CID 166559034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).