3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid

C25H26O5S — CID 59648721

IUPAC3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Cc3ccc(C)cc3OCCCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C25H26O5S/c1-18-4-9-21(10-5-18)25(26)22-12-7-20(8-13-22)17-23-11-6-19(2)16-24(23)30-14-3-15-31(27,28)29/h4-13,16H,3,14-15,17H2,1-2H3,(H,27,28,29)
InChIKeyLJCZFZBFQXHXOI-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.78
Rot. Bonds9

About 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid

3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid (PubChem CID 59648721) has the molecular formula C25H26O5S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid
PubChem CID59648721
Molecular FormulaC25H26O5S
Molecular Weight438.55 g/mol
Exact Mass438.15
IUPAC Name3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid
SMILESCc1ccc(C(=O)c2ccc(Cc3ccc(C)cc3OCCCS(=O)(=O)O)cc2)cc1
InChIInChI=1S/C25H26O5S/c1-18-4-9-21(10-5-18)25(26)22-12-7-20(8-13-22)17-23-11-6-19(2)16-24(23)30-14-3-15-31(27,28)29/h4-13,16H,3,14-15,17H2,1-2H3,(H,27,28,29)
InChIKeyLJCZFZBFQXHXOI-UHFFFAOYSA-N
XLogP4.78
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628139
3-[2-[2-[2-[2-[2-[2-[4-methyl-2-[2-[2-[2-[2-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 154628125
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
3-[5-[7-(4-methylphenyl)-7-oxoheptanoyl]-2,3-dipropoxyphenoxy]propane-1-sulfonic acid
CID 159165135
3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
4-[(2,4-dimethylphenyl)methyl]benzoic acid
CID 116927178
(3-methylphenyl)-[4-[(4-methylphenyl)methyl]phenyl]methanone
CID 54157138
(4-methylphenyl)-[4-[4-[4-[(4-methylphenyl)methyl]phenoxy]phenoxy]phenyl]methanone
CID 58983765
4-(2,5-diheptylphenoxy)butane-1-sulfonic acid
CID 101315563
[4-(hydroxymethyl)-3-methoxyphenyl]-(4-methylphenyl)methanone
CID 168803173
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
6-(4-methylphenyl)-6-oxohexane-1-sulfonic acid
CID 58052682

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid (CID 59648721) is 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid is Cc1ccc(C(=O)c2ccc(Cc3ccc(C)cc3OCCCS(=O)(=O)O)cc2)cc1.
What is the InChIKey of 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is LJCZFZBFQXHXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5S/c1-18-4-9-21(10-5-18)25(26)22-12-7-20(8-13-22)17-23-11-6-19(2)16-24(23)30-14-3-15-31(27,28)29/h4-13,16H,3,14-15,17H2,1-2H3,(H,27,28,29).
What are the key properties of 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid?
3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 438.55 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-[[4-(4-methylbenzoyl)phenyl]methyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 59648721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).