5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one

C18H14F3NO4S — CID 59243646

IUPAC5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(SOON)cc2F)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C18H14F3NO4S/c1-18(2)17(23)15(9-5-10(19)7-11(20)6-9)16(24-18)13-4-3-12(8-14(13)21)27-26-25-22/h3-8H,22H2,1-2H3
InChIKeyJAHVVWOWVLFELD-UHFFFAOYSA-N
MW397.37 g/mol
LogP4.18
Rot. Bonds5

About 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one

5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one (PubChem CID 59243646) has the molecular formula C18H14F3NO4S and a molecular weight of 397.37 g/mol. Its IUPAC name is 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one
PubChem CID59243646
Molecular FormulaC18H14F3NO4S
Molecular Weight397.37 g/mol
Exact Mass397.06
IUPAC Name5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(SOON)cc2F)=C(c2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C18H14F3NO4S/c1-18(2)17(23)15(9-5-10(19)7-11(20)6-9)16(24-18)13-4-3-12(8-14(13)21)27-26-25-22/h3-8H,22H2,1-2H3
InChIKeyJAHVVWOWVLFELD-UHFFFAOYSA-N
XLogP4.18
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3,5-difluorophenyl)-5-(2-fluoro-4-sulfanylphenyl)-2,2-dimethylfuran-3-one
CID 70908651
5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 59243643
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-phenylfuran-3-one
CID 18385736
5-(2-fluoro-4-methylsulfanylphenyl)-2,2-dimethyl-4-phenylfuran-3-one;1-(2-fluoro-4-methylsulfanylphenyl)-2-phenylethanone
CID 160665992
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
CID 18386099
4-(3,5-difluorophenyl)-5-(3,4-dimethylthiophen-2-yl)-2,2-dimethylfuran-3-one
CID 172821616
5-(2-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18385811
4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
CID 18386027
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
CID 18338180
4-(4-chlorophenyl)-5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethylfuran-3-one
CID 18386031

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one (CID 59243646) is 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(SOON)cc2F)=C(c2cc(F)cc(F)c2)C1=O.
What is the InChIKey of 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is JAHVVWOWVLFELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4S/c1-18(2)17(23)15(9-5-10(19)7-11(20)6-9)16(24-18)13-4-3-12(8-14(13)21)27-26-25-22/h3-8H,22H2,1-2H3.
What are the key properties of 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one?
5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 397.37 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoperoxysulfanyl-2-fluorophenyl)-4-(3,5-difluorophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 59243646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).