4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one

C19H18O3S — CID 18969753

IUPAC4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one
SMILESCC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1
InChIInChI=1S/C19H18O3S/c1-19(2)17(14-7-5-4-6-8-14)16(18(19)20)13-9-11-15(12-10-13)23(3,21)22/h4-12H,1-3H3
InChIKeyMPLQIVYOLUADTB-UHFFFAOYSA-N
MW326.42 g/mol
LogP3.61
Rot. Bonds3

About 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one

4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one (PubChem CID 18969753) has the molecular formula C19H18O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one
PubChem CID18969753
Molecular FormulaC19H18O3S
Molecular Weight326.42 g/mol
Exact Mass326.10
IUPAC Name4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one
SMILESCC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1
InChIInChI=1S/C19H18O3S/c1-19(2)17(14-7-5-4-6-8-14)16(18(19)20)13-9-11-15(12-10-13)23(3,21)22/h4-12H,1-3H3
InChIKeyMPLQIVYOLUADTB-UHFFFAOYSA-N
XLogP3.61
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 76949
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CID 15627039
1-[4-(Phenylsulfinyl)phenyl]-1-ethanone
CID 1487167
4-((4-Methylphenyl)sulfonyl)-4-phenyl-2-butanone
CID 3127843
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
4-Methylsulfonylacetophenone
CID 82529
1-[4-(Benzenesulfonyl)phenyl]ethan-1-one
CID 265878
1-Propanone, 1-(4-((4-benzoylphenyl)thio)phenyl)-2-methyl-2-((4-methylphenyl)sulfonyl)-
CID 22019766
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060
1,3-Diarylprop-2-yn-1-one, 13a
CID 11231439
1,3-Diarylprop-2-yn-1-one, 27
CID 11416254

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one?
The IUPAC name of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one (CID 18969753) is 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one is CC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1ccccc1.
What is the InChIKey of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one?
The InChIKey is MPLQIVYOLUADTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O3S/c1-19(2)17(14-7-5-4-6-8-14)16(18(19)20)13-9-11-15(12-10-13)23(3,21)22/h4-12H,1-3H3.
What are the key properties of 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one?
4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one has a molecular weight of 326.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(4-methylsulfonylphenyl)-3-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 18969753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).