2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate

C26H23O3PS — CID 175404619

IUPAC2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate
SMILESCc1ccc([P+](c2ccccc2)(c2ccc(C)cc2)c2ccccc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C26H23O3PS/c1-20-12-16-23(17-13-20)30(22-8-4-3-5-9-22,24-18-14-21(2)15-19-24)25-10-6-7-11-26(25)31(27,28)29/h3-19H,1-2H3
InChIKeyJTFGHQJALKAPCP-UHFFFAOYSA-N
MW446.51 g/mol
LogP3.83
Rot. Bonds5

About 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate

2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate (PubChem CID 175404619) has the molecular formula C26H23O3PS and a molecular weight of 446.51 g/mol. Its IUPAC name is 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate.

Molecular Properties

Compound Name2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate
PubChem CID175404619
Molecular FormulaC26H23O3PS
Molecular Weight446.51 g/mol
Exact Mass446.11
IUPAC Name2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate
SMILESCc1ccc([P+](c2ccccc2)(c2ccc(C)cc2)c2ccccc2S(=O)(=O)[O-])cc1
InChIInChI=1S/C26H23O3PS/c1-20-12-16-23(17-13-20)30(22-8-4-3-5-9-22,24-18-14-21(2)15-19-24)25-10-6-7-11-26(25)31(27,28)29/h3-19H,1-2H3
InChIKeyJTFGHQJALKAPCP-UHFFFAOYSA-N
XLogP3.83
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 53.83
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 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate?
The IUPAC name of 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate (CID 175404619) is 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate.
What is the SMILES notation for 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate?
The canonical SMILES for 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate is Cc1ccc([P+](c2ccccc2)(c2ccc(C)cc2)c2ccccc2S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate?
The InChIKey is JTFGHQJALKAPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23O3PS/c1-20-12-16-23(17-13-20)30(22-8-4-3-5-9-22,24-18-14-21(2)15-19-24)25-10-6-7-11-26(25)31(27,28)29/h3-19H,1-2H3.
What are the key properties of 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate?
2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate has a molecular weight of 446.51 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(4-methylphenyl)-phenylphosphaniumyl]benzenesulfonate is sourced from PubChem (CID 175404619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).