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

C19H17FO3S — CID 18969791

IUPAC3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one
SMILESCC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C19H17FO3S/c1-19(2)17(13-5-4-6-14(20)11-13)16(18(19)21)12-7-9-15(10-8-12)24(3,22)23/h4-11H,1-3H3
InChIKeyOXKWEEGQCUURNG-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.75
Rot. Bonds3

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

3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one (PubChem CID 18969791) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one
PubChem CID18969791
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Name3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one
SMILESCC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1
InChIInChI=1S/C19H17FO3S/c1-19(2)17(13-5-4-6-14(20)11-13)16(18(19)21)12-7-9-15(10-8-12)24(3,22)23/h4-11H,1-3H3
InChIKeyOXKWEEGQCUURNG-UHFFFAOYSA-N
XLogP3.75
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
The IUPAC name of 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one (CID 18969791) is 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one.
What is the SMILES notation for 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
The canonical SMILES for 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one is CC1(C)C(=O)C(c2ccc(S(C)(=O)=O)cc2)=C1c1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
The InChIKey is OXKWEEGQCUURNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-19(2)17(13-5-4-6-14(20)11-13)16(18(19)21)12-7-9-15(10-8-12)24(3,22)23/h4-11H,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one has a molecular weight of 344.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclobut-2-en-1-one is sourced from PubChem (CID 18969791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).