tris(4-methylbenzenesulfonate);praseodymium(3+)

C21H21O9PrS3 — CID 102466575

IUPACtris(4-methylbenzenesulfonate);praseodymium(3+)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Pr+3]
InChIInChI=1S/3C7H8O3S.Pr/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeyVZXRXCOXOWDBQA-UHFFFAOYSA-K
MW654.50 g/mol
LogP2.70
Rot. Bonds3

About tris(4-methylbenzenesulfonate);praseodymium(3+)

tris(4-methylbenzenesulfonate);praseodymium(3+) (PubChem CID 102466575) has the molecular formula C21H21O9PrS3 and a molecular weight of 654.50 g/mol. Its IUPAC name is tris(4-methylbenzenesulfonate);praseodymium(3+).

Molecular Properties

Compound Nametris(4-methylbenzenesulfonate);praseodymium(3+)
PubChem CID102466575
Molecular FormulaC21H21O9PrS3
Molecular Weight654.50 g/mol
Exact Mass653.94
IUPAC Nametris(4-methylbenzenesulfonate);praseodymium(3+)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Pr+3]
InChIInChI=1S/3C7H8O3S.Pr/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3
InChIKeyVZXRXCOXOWDBQA-UHFFFAOYSA-K
XLogP2.70
TPSA171.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.50
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tris(4-methylbenzenesulfonate);praseodymium(3+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667

Frequently Asked Questions

What is the IUPAC name of tris(4-methylbenzenesulfonate);praseodymium(3+)?
The IUPAC name of tris(4-methylbenzenesulfonate);praseodymium(3+) (CID 102466575) is tris(4-methylbenzenesulfonate);praseodymium(3+).
What is the SMILES notation for tris(4-methylbenzenesulfonate);praseodymium(3+)?
The canonical SMILES for tris(4-methylbenzenesulfonate);praseodymium(3+) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Pr+3].
What is the InChIKey of tris(4-methylbenzenesulfonate);praseodymium(3+)?
The InChIKey is VZXRXCOXOWDBQA-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H8O3S.Pr/c3*1-6-2-4-7(5-3-6)11(8,9)10;/h3*2-5H,1H3,(H,8,9,10);/q;;;+3/p-3.
What are the key properties of tris(4-methylbenzenesulfonate);praseodymium(3+)?
tris(4-methylbenzenesulfonate);praseodymium(3+) has a molecular weight of 654.50 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylbenzenesulfonate);praseodymium(3+) is sourced from PubChem (CID 102466575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).