3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan

C19H19FO3S — CID 69329401

IUPAC3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESCC1(C)OCC(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO3S/c1-19(2)18(13-7-9-16(10-8-13)24(3,21)22)17(12-23-19)14-5-4-6-15(20)11-14/h4-11H,12H2,1-3H3
InChIKeyZPJRVKXQEXFTAZ-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.95
Rot. Bonds3

About 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan

3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan (PubChem CID 69329401) has the molecular formula C19H19FO3S and a molecular weight of 346.42 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
PubChem CID69329401
Molecular FormulaC19H19FO3S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Name3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan
SMILESCC1(C)OCC(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H19FO3S/c1-19(2)18(13-7-9-16(10-8-13)24(3,21)22)17(12-23-19)14-5-4-6-15(20)11-14/h4-11H,12H2,1-3H3
InChIKeyZPJRVKXQEXFTAZ-UHFFFAOYSA-N
XLogP3.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.95
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)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The IUPAC name of 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan (CID 69329401) is 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan.
What is the SMILES notation for 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The canonical SMILES for 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan is CC1(C)OCC(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
The InChIKey is ZPJRVKXQEXFTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3S/c1-19(2)18(13-7-9-16(10-8-13)24(3,21)22)17(12-23-19)14-5-4-6-15(20)11-14/h4-11H,12H2,1-3H3.
What are the key properties of 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan?
3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan has a molecular weight of 346.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5,5-dimethyl-4-(4-methylsulfonylphenyl)-2H-furan is sourced from PubChem (CID 69329401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).