diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate

C28H28O3S2 — CID 22316218

IUPACdiphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H21S.C7H8O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCZSCUCRXCBAAGX-UHFFFAOYSA-M
MW476.66 g/mol
LogP6.61
Rot. Bonds4

About diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate

diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate (PubChem CID 22316218) has the molecular formula C28H28O3S2 and a molecular weight of 476.66 g/mol. Its IUPAC name is diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate
PubChem CID22316218
Molecular FormulaC28H28O3S2
Molecular Weight476.66 g/mol
Exact Mass476.15
IUPAC Namediphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate
SMILESCc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H21S.C7H8O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCZSCUCRXCBAAGX-UHFFFAOYSA-M
XLogP6.61
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diphenyl-(2,4,6-trimethylphenyl)sulfanium;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

Frequently Asked Questions

What is the IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate?
The IUPAC name of diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate (CID 22316218) is diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate.
What is the SMILES notation for diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate?
The canonical SMILES for diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate is Cc1cc(C)c([S+](c2ccccc2)c2ccccc2)c(C)c1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate?
The InChIKey is CZSCUCRXCBAAGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.C7H8O3S/c1-16-14-17(2)21(18(3)15-16)22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6-2-4-7(5-3-6)11(8,9)10/h4-15H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate?
diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate has a molecular weight of 476.66 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl-(2,4,6-trimethylphenyl)sulfanium;4-methylbenzenesulfonate is sourced from PubChem (CID 22316218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).