acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate

C19H28F3NO8PdS2 — CID 135032556

IUPACacetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate
SMILESCC(=O)O.CC(=O)O.O=S([O-])C(F)(F)F.[CH2-]C1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.[Pd+2]
InChIInChI=1S/C14H20NO2S.2C2H4O2.CHF3O2S.Pd/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2;2*1-2(3)4;2-1(3,4)7(5)6;/h5-8,12H,2,9-10H2,1,3-4H3;2*1H3,(H,3,4);(H,5,6);/q-1;;;;+2/p-1
InChIKeyAAWZMGIHVSDTJE-UHFFFAOYSA-M
MW625.98 g/mol
LogP3.18
Rot. Bonds2

About acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate

acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate (PubChem CID 135032556) has the molecular formula C19H28F3NO8PdS2 and a molecular weight of 625.98 g/mol. Its IUPAC name is acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate.

Molecular Properties

Compound Nameacetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate
PubChem CID135032556
Molecular FormulaC19H28F3NO8PdS2
Molecular Weight625.98 g/mol
Exact Mass625.02
IUPAC Nameacetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate
SMILESCC(=O)O.CC(=O)O.O=S([O-])C(F)(F)F.[CH2-]C1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.[Pd+2]
InChIInChI=1S/C14H20NO2S.2C2H4O2.CHF3O2S.Pd/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2;2*1-2(3)4;2-1(3,4)7(5)6;/h5-8,12H,2,9-10H2,1,3-4H3;2*1H3,(H,3,4);(H,5,6);/q-1;;;;+2/p-1
InChIKeyAAWZMGIHVSDTJE-UHFFFAOYSA-M
XLogP3.18
TPSA152.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.98
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
CID 135008281
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
(2R)-1-(4-methylphenyl)sulfonyl-2-(trifluoromethyl)aziridine
CID 11448470
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
2-[(2-methoxyphenyl)methyl]-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102528787
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate?
The IUPAC name of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate (CID 135032556) is acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate.
What is the SMILES notation for acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate?
The canonical SMILES for acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate is CC(=O)O.CC(=O)O.O=S([O-])C(F)(F)F.[CH2-]C1CC(C)(C)CN1S(=O)(=O)c1ccc(C)cc1.[Pd+2].
What is the InChIKey of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate?
The InChIKey is AAWZMGIHVSDTJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H20NO2S.2C2H4O2.CHF3O2S.Pd/c1-11-5-7-13(8-6-11)18(16,17)15-10-14(3,4)9-12(15)2;2*1-2(3)4;2-1(3,4)7(5)6;/h5-8,12H,2,9-10H2,1,3-4H3;2*1H3,(H,3,4);(H,5,6);/q-1;;;;+2/p-1.
What are the key properties of acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate?
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate has a molecular weight of 625.98 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate is sourced from PubChem (CID 135032556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).