4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid

C28H26O3S — CID 87124199

IUPAC4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid
SMILESCc1cc(C)c(-c2c(C)cc(-c3ccccc3)c(S(=O)(=O)O)c2-c2ccccc2)c(C)c1
InChIInChI=1S/C28H26O3S/c1-18-15-19(2)25(20(3)16-18)26-21(4)17-24(22-11-7-5-8-12-22)28(32(29,30)31)27(26)23-13-9-6-10-14-23/h5-17H,1-4H3,(H,29,30,31)
InChIKeyWDWBODJTMIINFA-UHFFFAOYSA-N
MW442.58 g/mol
LogP7.17
Rot. Bonds4

About 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid

4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid (PubChem CID 87124199) has the molecular formula C28H26O3S and a molecular weight of 442.58 g/mol. Its IUPAC name is 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid
PubChem CID87124199
Molecular FormulaC28H26O3S
Molecular Weight442.58 g/mol
Exact Mass442.16
IUPAC Name4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid
SMILESCc1cc(C)c(-c2c(C)cc(-c3ccccc3)c(S(=O)(=O)O)c2-c2ccccc2)c(C)c1
InChIInChI=1S/C28H26O3S/c1-18-15-19(2)25(20(3)16-18)26-21(4)17-24(22-11-7-5-8-12-22)28(32(29,30)31)27(26)23-13-9-6-10-14-23/h5-17H,1-4H3,(H,29,30,31)
InChIKeyWDWBODJTMIINFA-UHFFFAOYSA-N
XLogP7.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid (CID 87124199) is 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid is Cc1cc(C)c(-c2c(C)cc(-c3ccccc3)c(S(=O)(=O)O)c2-c2ccccc2)c(C)c1.
What is the InChIKey of 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid?
The InChIKey is WDWBODJTMIINFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O3S/c1-18-15-19(2)25(20(3)16-18)26-21(4)17-24(22-11-7-5-8-12-22)28(32(29,30)31)27(26)23-13-9-6-10-14-23/h5-17H,1-4H3,(H,29,30,31).
What are the key properties of 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid?
4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid has a molecular weight of 442.58 g/mol, XLogP of 7.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-diphenyl-3-(2,4,6-trimethylphenyl)benzenesulfonic acid is sourced from PubChem (CID 87124199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).