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

C19H18FNO4S — CID 59243643

IUPAC5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
SMILESCc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1SOON
InChIInChI=1S/C19H18FNO4S/c1-11-9-13(7-8-15(11)26-25-24-21)17-16(18(22)19(2,3)23-17)12-5-4-6-14(20)10-12/h4-10H,21H2,1-3H3
InChIKeyKEPUUTLJRLSICE-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.21
Rot. Bonds5

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

5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one (PubChem CID 59243643) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
PubChem CID59243643
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
SMILESCc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1SOON
InChIInChI=1S/C19H18FNO4S/c1-11-9-13(7-8-15(11)26-25-24-21)17-16(18(22)19(2,3)23-17)12-5-4-6-14(20)10-12/h4-10H,21H2,1-3H3
InChIKeyKEPUUTLJRLSICE-UHFFFAOYSA-N
XLogP4.21
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.21
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-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfanylphenyl)furan-3-one;4-(3-fluorophenyl)-2,2-dimethyl-5-(3-methyl-4-methylsulfonylphenyl)furan-3-one
CID 158038502
[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
CID 174434196
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
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118
3-(3-fluorophenyl)-2-(4-methylperoxysulfanylphenyl)-1,8-dioxaspiro[4.5]dec-2-en-4-one
CID 18338180
4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18386112
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126
4-(3-methoxyphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11314765
5-(3-chlorophenyl)-2,2-dimethyl-4-(4-methylsulfonylphenyl)furan-3-one
CID 142769918
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 18385676

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one (CID 59243643) is 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one is Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1SOON.
What is the InChIKey of 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is KEPUUTLJRLSICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-11-9-13(7-8-15(11)26-25-24-21)17-16(18(22)19(2,3)23-17)12-5-4-6-14(20)10-12/h4-10H,21H2,1-3H3.
What are the key properties of 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one?
5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 375.42 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 59243643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).