4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid

C21H21FO5S — CID 57068209

IUPAC4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
SMILESCc1cc(C)c(C=CS(=O)(=O)CC(=O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO5S/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyBRZVAHXAAKSDRH-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.85
Rot. Bonds7

About 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid

4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid (PubChem CID 57068209) has the molecular formula C21H21FO5S and a molecular weight of 404.46 g/mol. Its IUPAC name is 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
PubChem CID57068209
Molecular FormulaC21H21FO5S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
SMILESCc1cc(C)c(C=CS(=O)(=O)CC(=O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO5S/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-10H,11-12H2,1-3H3,(H,24,25)
InChIKeyBRZVAHXAAKSDRH-UHFFFAOYSA-N
XLogP3.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[2-Fluoro-4-[2-[2-(methylsulfonylmethyl)phenyl]ethynyl]phenyl]propanoic acid
CID 66562387
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 9864270
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 19786951
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 19786952
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfanyl]-3-hydroxybutanoic acid
CID 19786953
[1-(2'-Fluoro-4-biphenylyl)-ethylsulfonyl]-acetic acid
CID 20348777
4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041738
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041739
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 54111387
4-(4'-Fluorobiphenyl-4-yl)-2-(methylsulfonyl)butanoic acid
CID 66578013
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfinyl]-3-hydroxybutanoic acid
CID 67878220
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-oxobutanoate
CID 70517292

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid (CID 57068209) is 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid is Cc1cc(C)c(C=CS(=O)(=O)CC(=O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid?
The InChIKey is BRZVAHXAAKSDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO5S/c1-13-8-14(2)18(6-7-28(26,27)12-17(23)11-21(24)25)19(9-13)16-4-5-20(22)15(3)10-16/h4-10H,11-12H2,1-3H3,(H,24,25).
What are the key properties of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid?
4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid has a molecular weight of 404.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid is sourced from PubChem (CID 57068209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).