4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one

C18H12F2O4S — CID 10109260

IUPAC4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one
SMILESO=C1OCC(c2ccc3c(c2)S(=O)(=O)CC3)=C1c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2O4S/c19-14-4-3-12(7-15(14)20)17-13(9-24-18(17)21)11-2-1-10-5-6-25(22,23)16(10)8-11/h1-4,7-8H,5-6,9H2
InChIKeyJQYGYSLRVGKOPW-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.76
Rot. Bonds2

About 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one

4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one (PubChem CID 10109260) has the molecular formula C18H12F2O4S and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one
PubChem CID10109260
Molecular FormulaC18H12F2O4S
Molecular Weight362.35 g/mol
Exact Mass362.04
IUPAC Name4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one
SMILESO=C1OCC(c2ccc3c(c2)S(=O)(=O)CC3)=C1c1ccc(F)c(F)c1
InChIInChI=1S/C18H12F2O4S/c19-14-4-3-12(7-15(14)20)17-13(9-24-18(17)21)11-2-1-10-5-6-25(22,23)16(10)8-11/h1-4,7-8H,5-6,9H2
InChIKeyJQYGYSLRVGKOPW-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

MF-tricyclic
CID 127923
4-(4-(Methylsulfonyl)phenyl)-3-(P-tolyl)furan-2(5H)-one
CID 6426686
3-(3-Fluoro-phenyl)-4-(4-methanesulfonyl-phenyl)-5H-furan-2-one
CID 9923656
2(5H)-Furanone, 3-(4-fluorophenyl)-4-[4-(methylsulfonyl)phenyl]-
CID 10830394
Benzenesulfonyl(4-trifluoromethylphenyl)acetic acid, ethyl ester
CID 6421238
3-(4-Fluorophenyl)-4-(2-fluoro-4-methylsulfonylphenyl)-2,5-dihydro-2-furanone
CID 9946385
5,5-Dimethyl-3-(3-fluorophenyl)-4-(4-methylsulphonyl) phenyl-2(5h)-furanone
CID 129651611
prop-2-enyl (3R)-1,1-dioxo-2,3-dihydro-1-benzothiophene-3-carboxylate
CID 154573795
4-[3-Fluoro-4-(methylsulfonyl)phenyl]-3-phenyl-2(5h)-furanone
CID 9880665
3-(2-fluoro-4-methylsulfonylphenyl)-2-methyl-4-(4-methylphenyl)-2H-furan-5-one
CID 9925047
3-(2,5-difluoro-4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 9946384
3-(3-fluoro-4-methylsulfonylphenyl)-4-(4-fluorophenyl)-2H-furan-5-one
CID 9946386

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one?
The IUPAC name of 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one (CID 10109260) is 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one.
What is the SMILES notation for 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one?
The canonical SMILES for 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one is O=C1OCC(c2ccc3c(c2)S(=O)(=O)CC3)=C1c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one?
The InChIKey is JQYGYSLRVGKOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2O4S/c19-14-4-3-12(7-15(14)20)17-13(9-24-18(17)21)11-2-1-10-5-6-25(22,23)16(10)8-11/h1-4,7-8H,5-6,9H2.
What are the key properties of 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one?
4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one has a molecular weight of 362.35 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-3-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-2H-furan-5-one is sourced from PubChem (CID 10109260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).