3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

C17H19FO4S — CID 54157684

IUPAC3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESC=C(CF)CC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C17H19FO4S/c1-11(10-18)9-14-15(17(2,3)22-16(14)19)12-5-7-13(8-6-12)23(4,20)21/h5-8H,1,9-10H2,2-4H3
InChIKeyOMFXNAUELIGVKP-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.09
Rot. Bonds5

About 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 54157684) has the molecular formula C17H19FO4S and a molecular weight of 338.40 g/mol. Its IUPAC name is 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID54157684
Molecular FormulaC17H19FO4S
Molecular Weight338.40 g/mol
Exact Mass338.10
IUPAC Name3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESC=C(CF)CC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C17H19FO4S/c1-11(10-18)9-14-15(17(2,3)22-16(14)19)12-5-7-13(8-6-12)23(4,20)21/h5-8H,1,9-10H2,2-4H3
InChIKeyOMFXNAUELIGVKP-UHFFFAOYSA-N
XLogP3.09
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 54157684) is 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is C=C(CF)CC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.
What is the InChIKey of 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is OMFXNAUELIGVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO4S/c1-11(10-18)9-14-15(17(2,3)22-16(14)19)12-5-7-13(8-6-12)23(4,20)21/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 338.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(fluoromethyl)prop-2-enyl]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 54157684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).