4-(2,4,6-triphenylphenyl)benzenesulfonic acid

C30H22O3S — CID 155640355

IUPAC4-(2,4,6-triphenylphenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H22O3S/c31-34(32,33)27-18-16-25(17-19-27)30-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h1-21H,(H,31,32,33)
InChIKeyHQSXRMLKVWWCHO-UHFFFAOYSA-N
MW462.57 g/mol
LogP7.60
Rot. Bonds5

About 4-(2,4,6-triphenylphenyl)benzenesulfonic acid

4-(2,4,6-triphenylphenyl)benzenesulfonic acid (PubChem CID 155640355) has the molecular formula C30H22O3S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-(2,4,6-triphenylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2,4,6-triphenylphenyl)benzenesulfonic acid
PubChem CID155640355
Molecular FormulaC30H22O3S
Molecular Weight462.57 g/mol
Exact Mass462.13
IUPAC Name4-(2,4,6-triphenylphenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C30H22O3S/c31-34(32,33)27-18-16-25(17-19-27)30-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h1-21H,(H,31,32,33)
InChIKeyHQSXRMLKVWWCHO-UHFFFAOYSA-N
XLogP7.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 57.60
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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Related Compounds

4-[3-[4-[2,3-diphenyl-6-(4-sulfophenyl)phenyl]phenyl]-4-phenylphenyl]benzenesulfonic acid
CID 168764295
calcium;hydride;4-phenylbenzenesulfonic acid
CID 173436873
4-(2,3,5-triphenylphenyl)benzoic acid
CID 101126682
azulene;4-methylbenzenesulfonic acid
CID 172756596
sodium 3,5-diphenylbenzenesulfonic acid
CID 54600742
4-phenylbenzenesulfonic acid;pyridine
CID 87942426
2,4-dimethyl-3,5-diphenylbenzenethiol;4-methylbenzenesulfonic acid
CID 173224409
4-(4-sulfophenyl)benzenesulfonic acid;dihydrochloride
CID 88734804
2,3-diphenylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19931086
sodium 4-(4-sulfophenyl)benzenesulfonic acid
CID 3084525
4-methylbenzenesulfonic acid;2-methyl-3,4-diphenylbenzenethiol
CID 173224580
CID 6330612
CID 6330612

Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-triphenylphenyl)benzenesulfonic acid?
The IUPAC name of 4-(2,4,6-triphenylphenyl)benzenesulfonic acid (CID 155640355) is 4-(2,4,6-triphenylphenyl)benzenesulfonic acid.
What is the SMILES notation for 4-(2,4,6-triphenylphenyl)benzenesulfonic acid?
The canonical SMILES for 4-(2,4,6-triphenylphenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of 4-(2,4,6-triphenylphenyl)benzenesulfonic acid?
The InChIKey is HQSXRMLKVWWCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O3S/c31-34(32,33)27-18-16-25(17-19-27)30-28(23-12-6-2-7-13-23)20-26(22-10-4-1-5-11-22)21-29(30)24-14-8-3-9-15-24/h1-21H,(H,31,32,33).
What are the key properties of 4-(2,4,6-triphenylphenyl)benzenesulfonic acid?
4-(2,4,6-triphenylphenyl)benzenesulfonic acid has a molecular weight of 462.57 g/mol, XLogP of 7.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-triphenylphenyl)benzenesulfonic acid is sourced from PubChem (CID 155640355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).