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

C19H17FO3S — CID 18969710

IUPAC2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one
SMILESCC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17FO3S/c1-19(2)17(13-6-10-15(11-7-13)24(3,22)23)16(18(19)21)12-4-8-14(20)9-5-12/h4-11H,1-3H3
InChIKeyBIKVSCVPZGXPRO-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.75
Rot. Bonds3

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

2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one (PubChem CID 18969710) has the molecular formula C19H17FO3S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one
PubChem CID18969710
Molecular FormulaC19H17FO3S
Molecular Weight344.41 g/mol
Exact Mass344.09
IUPAC Name2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one
SMILESCC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H17FO3S/c1-19(2)17(13-6-10-15(11-7-13)24(3,22)23)16(18(19)21)12-4-8-14(20)9-5-12/h4-11H,1-3H3
InChIKeyBIKVSCVPZGXPRO-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 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
The IUPAC name of 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one (CID 18969710) is 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
The canonical SMILES for 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one is CC1(C)C(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
The InChIKey is BIKVSCVPZGXPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FO3S/c1-19(2)17(13-6-10-15(11-7-13)24(3,22)23)16(18(19)21)12-4-8-14(20)9-5-12/h4-11H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one?
2-(4-fluorophenyl)-4,4-dimethyl-3-(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 2-(4-fluorophenyl)-4,4-dimethyl-3-(4-methylsulfonylphenyl)cyclobut-2-en-1-one is sourced from PubChem (CID 18969710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).