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

C31H24O3S2 — CID 22247514

IUPAC4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid
SMILESCc1cc(-c2ccccc2)c(S(=O)(=O)O)c(-c2ccccc2)c1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C31H24O3S2/c1-22-21-28(23-11-5-2-6-12-23)31(36(32,33)34)30(24-13-7-3-8-14-24)29(22)25-17-19-27(20-18-25)35-26-15-9-4-10-16-26/h2-21H,1H3,(H,32,33,34)
InChIKeyXKUAZZJAXGQCCB-UHFFFAOYSA-N
MW508.66 g/mol
LogP8.39
Rot. Bonds6

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

4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid (PubChem CID 22247514) has the molecular formula C31H24O3S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid
PubChem CID22247514
Molecular FormulaC31H24O3S2
Molecular Weight508.66 g/mol
Exact Mass508.12
IUPAC Name4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid
SMILESCc1cc(-c2ccccc2)c(S(=O)(=O)O)c(-c2ccccc2)c1-c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C31H24O3S2/c1-22-21-28(23-11-5-2-6-12-23)31(36(32,33)34)30(24-13-7-3-8-14-24)29(22)25-17-19-27(20-18-25)35-26-15-9-4-10-16-26/h2-21H,1H3,(H,32,33,34)
InChIKeyXKUAZZJAXGQCCB-UHFFFAOYSA-N
XLogP8.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-phenylsulfanylphenyl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid (CID 22247514) is 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid is Cc1cc(-c2ccccc2)c(S(=O)(=O)O)c(-c2ccccc2)c1-c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid?
The InChIKey is XKUAZZJAXGQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O3S2/c1-22-21-28(23-11-5-2-6-12-23)31(36(32,33)34)30(24-13-7-3-8-14-24)29(22)25-17-19-27(20-18-25)35-26-15-9-4-10-16-26/h2-21H,1H3,(H,32,33,34).
What are the key properties of 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid?
4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid has a molecular weight of 508.66 g/mol, XLogP of 8.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-diphenyl-3-(4-phenylsulfanylphenyl)benzenesulfonic acid is sourced from PubChem (CID 22247514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).