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

C17H19FO5S — CID 15542198

IUPAC3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESC=C(CF)COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C17H19FO5S/c1-11(9-18)10-22-15-14(17(2,3)23-16(15)19)12-5-7-13(8-6-12)24(4,20)21/h5-8H,1,9-10H2,2-4H3
InChIKeyCDCVZOVJHUKZBN-UHFFFAOYSA-N
MW354.40 g/mol
LogP2.68
Rot. Bonds6

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

3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (PubChem CID 15542198) has the molecular formula C17H19FO5S and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.

Molecular Properties

Compound Name3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
PubChem CID15542198
Molecular FormulaC17H19FO5S
Molecular Weight354.40 g/mol
Exact Mass354.09
IUPAC Name3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILESC=C(CF)COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O
InChIInChI=1S/C17H19FO5S/c1-11(9-18)10-22-15-14(17(2,3)23-16(15)19)12-5-7-13(8-6-12)24(4,20)21/h5-8H,1,9-10H2,2-4H3
InChIKeyCDCVZOVJHUKZBN-UHFFFAOYSA-N
XLogP2.68
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The IUPAC name of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one (CID 15542198) is 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one.
What is the SMILES notation for 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The canonical SMILES for 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is C=C(CF)COC1=C(c2ccc(S(C)(=O)=O)cc2)C(C)(C)OC1=O.
What is the InChIKey of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
The InChIKey is CDCVZOVJHUKZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO5S/c1-11(9-18)10-22-15-14(17(2,3)23-16(15)19)12-5-7-13(8-6-12)24(4,20)21/h5-8H,1,9-10H2,2-4H3.
What are the key properties of 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one?
3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one has a molecular weight of 354.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(fluoromethyl)prop-2-enoxy]-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one is sourced from PubChem (CID 15542198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).