[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium

C20H18FO3S+ — CID 174434196

IUPAC[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
SMILESCc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1C[S+]=O
InChIInChI=1S/C20H18FO3S/c1-12-9-14(7-8-15(12)11-25-23)18-17(19(22)20(2,3)24-18)13-5-4-6-16(21)10-13/h4-10H,11H2,1-3H3/q+1
InChIKeyXOCPZCGVPASVJV-UHFFFAOYSA-N
MW357.43 g/mol
LogP4.31
Rot. Bonds4

About [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium

[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium (PubChem CID 174434196) has the molecular formula C20H18FO3S+ and a molecular weight of 357.43 g/mol. Its IUPAC name is [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium.

Molecular Properties

Compound Name[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
PubChem CID174434196
Molecular FormulaC20H18FO3S+
Molecular Weight357.43 g/mol
Exact Mass357.10
IUPAC Name[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium
SMILESCc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1C[S+]=O
InChIInChI=1S/C20H18FO3S/c1-12-9-14(7-8-15(12)11-25-23)18-17(19(22)20(2,3)24-18)13-5-4-6-16(21)10-13/h4-10H,11H2,1-3H3/q+1
InChIKeyXOCPZCGVPASVJV-UHFFFAOYSA-N
XLogP4.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(5,5-dimethyl-4-oxo-3-phenylfuran-2-yl)-2-fluorophenyl]methyl-oxosulfanium
CID 174401900
5-(4-aminoperoxysulfanyl-3-methylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 59243643
4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfinate
CID 144852186
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-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
5-(3-fluoro-4-methylsulfinylphenyl)-2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CID 18386112
4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
[4-[3-(4-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-fluorophenyl]methanesulfinate
CID 174384620
4-[3-(3-aminophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386118
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 18385676
[4-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]phenyl]methanesulfinic acid
CID 174373860
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium?
The IUPAC name of [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium (CID 174434196) is [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium.
What is the SMILES notation for [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium?
The canonical SMILES for [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium is Cc1cc(C2=C(c3cccc(F)c3)C(=O)C(C)(C)O2)ccc1C[S+]=O.
What is the InChIKey of [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium?
The InChIKey is XOCPZCGVPASVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FO3S/c1-12-9-14(7-8-15(12)11-25-23)18-17(19(22)20(2,3)24-18)13-5-4-6-16(21)10-13/h4-10H,11H2,1-3H3/q+1.
What are the key properties of [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium?
[4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium has a molecular weight of 357.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3-fluorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]-2-methylphenyl]methyl-oxosulfanium is sourced from PubChem (CID 174434196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).