3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one

C18H17NO3S — CID 53379501

IUPAC3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one
SMILESCN=S(C)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C18H17NO3S/c1-19-23(2,21)15-10-8-13(9-11-15)16-12-22-18(20)17(16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyYIUDBBNIBASXOU-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.24
Rot. Bonds3

About 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one

3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one (PubChem CID 53379501) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one.

Molecular Properties

Compound Name3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one
PubChem CID53379501
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one
SMILESCN=S(C)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIInChI=1S/C18H17NO3S/c1-19-23(2,21)15-10-8-13(9-11-15)16-12-22-18(20)17(16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyYIUDBBNIBASXOU-UHFFFAOYSA-N
XLogP3.24
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.24
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

N-diazo-4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfonamide
CID 11473296
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-2H-furan-5-one
CID 22148956
deuterioethane;methane;3-(4-methylsulfanylphenyl)-4-phenyl-2H-furan-5-one;3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
CID 167598957
methyl-methylimino-oxo-phenyl-lambda6-sulfane
CID 519772
4-(5-oxo-4-phenyl-2H-furan-3-yl)benzenesulfinate
CID 67560077
3-(4-methylsulfinylphenyl)-4-phenyl-2H-furan-5-one;hydrate
CID 143153532
S-[4-(5-oxo-4-phenyl-2H-furan-3-yl)phenyl] ethanethioate
CID 90202147
[2-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenyl] acetate
CID 10406946
3-methyl-4-phenyl-2H-furan-5-one
CID 576159
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[3-(4-methylsulfonylphenyl)-5-oxo-2H-furan-4-yl]phenoxy]oxane-2-carboxylic acid
CID 101079919
3-(4-fluorophenyl)-4-pyridin-4-yl-2H-furan-5-one
CID 22557516
3-(3-chloro-4-methylsulfonylphenyl)-4-(4-methylphenyl)-2H-furan-5-one
CID 10292154

Frequently Asked Questions

What is the IUPAC name of 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one?
The IUPAC name of 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one (CID 53379501) is 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one.
What is the SMILES notation for 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one?
The canonical SMILES for 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one is CN=S(C)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.
What is the InChIKey of 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one?
The InChIKey is YIUDBBNIBASXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-19-23(2,21)15-10-8-13(9-11-15)16-12-22-18(20)17(16)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one?
3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one has a molecular weight of 327.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(N,S-dimethylsulfonimidoyl)phenyl]-4-phenyl-2H-furan-5-one is sourced from PubChem (CID 53379501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).