dimethylphosphanium;4-methylbenzenesulfonate

C9H15O3PS — CID 157165393

IUPACdimethylphosphanium;4-methylbenzenesulfonate
SMILESC[PH2+]C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C2H7P/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);3H,1-2H3
InChIKeyAMVSYJXTJNDKOU-UHFFFAOYSA-N
MW234.26 g/mol
LogP1.56
Rot. Bonds1

About dimethylphosphanium;4-methylbenzenesulfonate

dimethylphosphanium;4-methylbenzenesulfonate (PubChem CID 157165393) has the molecular formula C9H15O3PS and a molecular weight of 234.26 g/mol. Its IUPAC name is dimethylphosphanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namedimethylphosphanium;4-methylbenzenesulfonate
PubChem CID157165393
Molecular FormulaC9H15O3PS
Molecular Weight234.26 g/mol
Exact Mass234.05
IUPAC Namedimethylphosphanium;4-methylbenzenesulfonate
SMILESC[PH2+]C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C7H8O3S.C2H7P/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);3H,1-2H3
InChIKeyAMVSYJXTJNDKOU-UHFFFAOYSA-N
XLogP1.56
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze dimethylphosphanium;4-methylbenzenesulfonate 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

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
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
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
CID 101048548
CID 101048548
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of dimethylphosphanium;4-methylbenzenesulfonate?
The IUPAC name of dimethylphosphanium;4-methylbenzenesulfonate (CID 157165393) is dimethylphosphanium;4-methylbenzenesulfonate.
What is the SMILES notation for dimethylphosphanium;4-methylbenzenesulfonate?
The canonical SMILES for dimethylphosphanium;4-methylbenzenesulfonate is C[PH2+]C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of dimethylphosphanium;4-methylbenzenesulfonate?
The InChIKey is AMVSYJXTJNDKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H7P/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-2/h2-5H,1H3,(H,8,9,10);3H,1-2H3.
What are the key properties of dimethylphosphanium;4-methylbenzenesulfonate?
dimethylphosphanium;4-methylbenzenesulfonate has a molecular weight of 234.26 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethylphosphanium;4-methylbenzenesulfonate is sourced from PubChem (CID 157165393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).