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

C21H21FO4S — CID 54041739

IUPAC4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
SMILESCc1cc(C)c(C=CS(=O)CC(=O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO4S/c1-13-8-14(2)18(6-7-27(26)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)
InChIKeyLMVMCRSXWRXRCQ-UHFFFAOYSA-N
MW388.46 g/mol
LogP4.18
Rot. Bonds7

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

4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid (PubChem CID 54041739) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
PubChem CID54041739
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
SMILESCc1cc(C)c(C=CS(=O)CC(=O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1
InChIInChI=1S/C21H21FO4S/c1-13-8-14(2)18(6-7-27(26)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)
InChIKeyLMVMCRSXWRXRCQ-UHFFFAOYSA-N
XLogP4.18
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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
2-[1-[4-(2-Fluorophenyl)phenyl]propylsulfinyl]acetic acid
CID 20348780
4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
CID 54041738
(3S)-4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethynylsulfonyl]-3-hydroxybutanoic acid
CID 54111387
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfonyl]-3-oxobutanoic acid
CID 57068209
(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
Methyl 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfanyl]-3-hydroxybutanoate
CID 70517793
4-[2-[2-(4-Fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethylsulfinyl]-3-hydroxybutanoic acid
CID 70517982

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid?
The IUPAC name of 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid (CID 54041739) is 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid?
The canonical SMILES for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid is Cc1cc(C)c(C=CS(=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]ethenylsulfinyl]-3-oxobutanoic acid?
The InChIKey is LMVMCRSXWRXRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FO4S/c1-13-8-14(2)18(6-7-27(26)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]ethenylsulfinyl]-3-oxobutanoic acid?
4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid has a molecular weight of 388.46 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid is sourced from PubChem (CID 54041739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).