4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid

C26H22O5S — CID 164811242

IUPAC4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
SMILESCc1ccc(-c2ccc(C)cc2Oc2ccc(S(=O)(=O)O)cc2)c(Oc2ccccc2)c1
InChIInChI=1S/C26H22O5S/c1-18-8-14-23(25(16-18)30-20-6-4-3-5-7-20)24-15-9-19(2)17-26(24)31-21-10-12-22(13-11-21)32(27,28)29/h3-17H,1-2H3,(H,27,28,29)
InChIKeyDXFXMZJICPDJLJ-UHFFFAOYSA-N
MW446.52 g/mol
LogP6.80
Rot. Bonds6

About 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid

4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid (PubChem CID 164811242) has the molecular formula C26H22O5S and a molecular weight of 446.52 g/mol. Its IUPAC name is 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
PubChem CID164811242
Molecular FormulaC26H22O5S
Molecular Weight446.52 g/mol
Exact Mass446.12
IUPAC Name4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
SMILESCc1ccc(-c2ccc(C)cc2Oc2ccc(S(=O)(=O)O)cc2)c(Oc2ccccc2)c1
InChIInChI=1S/C26H22O5S/c1-18-8-14-23(25(16-18)30-20-6-4-3-5-7-20)24-15-9-19(2)17-26(24)31-21-10-12-22(13-11-21)32(27,28)29/h3-17H,1-2H3,(H,27,28,29)
InChIKeyDXFXMZJICPDJLJ-UHFFFAOYSA-N
XLogP6.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-phenoxybenzenesulfonic acid
CID 150904411
4-methyl-2-(4-sulfamoylphenoxy)benzoic acid
CID 61395743
benzene;4-methylbenzenesulfonic acid
CID 22637252
1,4-dimethyl-2-(4-phenoxyphenyl)sulfonylbenzene
CID 59330915
3-amino-4-(4-methylphenoxy)benzenesulfonic acid
CID 141233792
4-(2,5-dimethylphenoxy)benzoic acid
CID 22684928
4-methylbenzenesulfonic acid
CID 157221593
azulene;4-methylbenzenesulfonic acid
CID 172756596
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
4-methylbenzenesulfonic acid;phthalic acid
CID 87829306
4-methyl-2-[2-(5-methyl-2-phenoxyphenyl)phenyl]-1-phenoxybenzene
CID 87662305
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid?
The IUPAC name of 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid (CID 164811242) is 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid?
The canonical SMILES for 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid is Cc1ccc(-c2ccc(C)cc2Oc2ccc(S(=O)(=O)O)cc2)c(Oc2ccccc2)c1.
What is the InChIKey of 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid?
The InChIKey is DXFXMZJICPDJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5S/c1-18-8-14-23(25(16-18)30-20-6-4-3-5-7-20)24-15-9-19(2)17-26(24)31-21-10-12-22(13-11-21)32(27,28)29/h3-17H,1-2H3,(H,27,28,29).
What are the key properties of 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid?
4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid has a molecular weight of 446.52 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid is sourced from PubChem (CID 164811242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).