2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one

C15H16O4S — CID 15086711

IUPAC2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one
SMILESCC1(C)OC(/C=C/c2ccc(S(C)(=O)=O)cc2)=CC1=O
InChIInChI=1S/C15H16O4S/c1-15(2)14(16)10-12(19-15)7-4-11-5-8-13(9-6-11)20(3,17)18/h4-10H,1-3H3/b7-4+
InChIKeyBFDFQIMCGPLMII-QPJJXVBHSA-N
MW292.36 g/mol
LogP2.37
Rot. Bonds3

About 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one

2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one (PubChem CID 15086711) has the molecular formula C15H16O4S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one.

Molecular Properties

Compound Name2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one
PubChem CID15086711
Molecular FormulaC15H16O4S
Molecular Weight292.36 g/mol
Exact Mass292.08
IUPAC Name2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one
SMILESCC1(C)OC(/C=C/c2ccc(S(C)(=O)=O)cc2)=CC1=O
InChIInChI=1S/C15H16O4S/c1-15(2)14(16)10-12(19-15)7-4-11-5-8-13(9-6-11)20(3,17)18/h4-10H,1-3H3/b7-4+
InChIKeyBFDFQIMCGPLMII-QPJJXVBHSA-N
XLogP2.37
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one?
The IUPAC name of 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one (CID 15086711) is 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one.
What is the SMILES notation for 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one?
The canonical SMILES for 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one is CC1(C)OC(/C=C/c2ccc(S(C)(=O)=O)cc2)=CC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one?
The InChIKey is BFDFQIMCGPLMII-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H16O4S/c1-15(2)14(16)10-12(19-15)7-4-11-5-8-13(9-6-11)20(3,17)18/h4-10H,1-3H3/b7-4+.
What are the key properties of 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one?
2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one has a molecular weight of 292.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)ethenyl]furan-3-one is sourced from PubChem (CID 15086711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).