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

C21H21FO4S — CID 54041738

IUPAC4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
SMILESCc1cc(C)c(C=C[S@@](=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)/t27-/m1/s1
InChIKeyLMVMCRSXWRXRCQ-HHHXNRCGSA-N
MW388.46 g/mol
LogP4.18
Rot. Bonds7

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

4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid (PubChem CID 54041738) has the molecular formula C21H21FO4S and a molecular weight of 388.46 g/mol. Its IUPAC name is 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
PubChem CID54041738
Molecular FormulaC21H21FO4S
Molecular Weight388.46 g/mol
Exact Mass388.11
IUPAC Name4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid
SMILESCc1cc(C)c(C=C[S@@](=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)/t27-/m1/s1
InChIKeyLMVMCRSXWRXRCQ-HHHXNRCGSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid?
The IUPAC name of 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid (CID 54041738) is 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid.
What is the SMILES notation for 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid?
The canonical SMILES for 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid is Cc1cc(C)c(C=C[S@@](=O)CC(=O)CC(=O)O)c(-c2ccc(F)c(C)c2)c1.
What is the InChIKey of 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid?
The InChIKey is LMVMCRSXWRXRCQ-HHHXNRCGSA-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)/t27-/m1/s1.
What are the key properties of 4-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid?
4-[(S)-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-[(S)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenylsulfinyl]-3-oxobutanoic acid is sourced from PubChem (CID 54041738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).