2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

C25H24O6S2 — CID 91449682

IUPAC2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SCC=C(c1ccccc1)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C25H24O6S2/c1-18-15-21(30-17-25(26)27)11-12-24(18)32-14-13-23(19-7-4-3-5-8-19)20-9-6-10-22(16-20)31-33(2,28)29/h3-13,15-16H,14,17H2,1-2H3,(H,26,27)
InChIKeyKZIJAEAPQHYAQR-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.02
Rot. Bonds10

About 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid

2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (PubChem CID 91449682) has the molecular formula C25H24O6S2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
PubChem CID91449682
Molecular FormulaC25H24O6S2
Molecular Weight484.60 g/mol
Exact Mass484.10
IUPAC Name2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
SMILESCc1cc(OCC(=O)O)ccc1SCC=C(c1ccccc1)c1cccc(OS(C)(=O)=O)c1
InChIInChI=1S/C25H24O6S2/c1-18-15-21(30-17-25(26)27)11-12-24(18)32-14-13-23(19-7-4-3-5-8-19)20-9-6-10-22(16-20)31-33(2,28)29/h3-13,15-16H,14,17H2,1-2H3,(H,26,27)
InChIKeyKZIJAEAPQHYAQR-UHFFFAOYSA-N
XLogP5.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(Z)-3-(3-fluorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575696
2-[4-[(Z)-3-(3-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68574901
2-[3-iodo-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 91028088
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[4-[(Z)-3-(2-ethylphenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68575166
2-[4-[(E)-3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 10254135
2-[3-chloro-4-[3-(3-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575655
2-[3-iodo-4-[3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68577754
2-[3-bromo-4-[(Z)-3-(2-methylphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575449
2-[2-chloro-4-[3-(4-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 90811128
2-[4-[(Z)-3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanyl-3-iodophenoxy]acetic acid
CID 68575932
2-[3-chloro-4-[3-(4-ethoxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid
CID 68575375

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The IUPAC name of 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid (CID 91449682) is 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The canonical SMILES for 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is Cc1cc(OCC(=O)O)ccc1SCC=C(c1ccccc1)c1cccc(OS(C)(=O)=O)c1.
What is the InChIKey of 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
The InChIKey is KZIJAEAPQHYAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6S2/c1-18-15-21(30-17-25(26)27)11-12-24(18)32-14-13-23(19-7-4-3-5-8-19)20-9-6-10-22(16-20)31-33(2,28)29/h3-13,15-16H,14,17H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid?
2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid has a molecular weight of 484.60 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-[3-(3-methylsulfonyloxyphenyl)-3-phenylprop-2-enyl]sulfanylphenoxy]acetic acid is sourced from PubChem (CID 91449682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).