5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one

C19H15BrF2O4S — CID 18385954

IUPAC5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C19H15BrF2O4S/c1-19(2)18(23)16(12-9-11(21)5-6-14(12)22)17(26-19)10-4-7-15(13(20)8-10)27(3,24)25/h4-9H,1-3H3
InChIKeyAJESDYWVYYDNHL-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.38
Rot. Bonds3

About 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one

5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one (PubChem CID 18385954) has the molecular formula C19H15BrF2O4S and a molecular weight of 457.29 g/mol. Its IUPAC name is 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
PubChem CID18385954
Molecular FormulaC19H15BrF2O4S
Molecular Weight457.29 g/mol
Exact Mass455.98
IUPAC Name5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)ccc2F)C1=O
InChIInChI=1S/C19H15BrF2O4S/c1-19(2)18(23)16(12-9-11(21)5-6-14(12)22)17(26-19)10-4-7-15(13(20)8-10)27(3,24)25/h4-9H,1-3H3
InChIKeyAJESDYWVYYDNHL-UHFFFAOYSA-N
XLogP4.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.38
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

5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
CID 18385636
4-(2,5-difluorophenyl)-2,2-dimethyl-5-(4-methylsulfanylphenyl)furan-3-one
CID 18386099
4-(2,6-difluorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 18385676
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-[5,5-dimethyl-4-oxo-3-[3-(trifluoromethyl)phenyl]furan-2-yl]-2-fluorobenzenesulfonamide
CID 18385995
4-[4-(3-fluorophenyl)phenyl]-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386002
2-chloro-4-[3-(3-chlorophenyl)-5,5-dimethyl-4-oxofuran-2-yl]benzenesulfonamide
CID 18386126
4-(3-ethyl-4-methylsulfonylphenyl)-3-(4-fluorophenyl)-5,5-dimethylfuran-2-one
CID 142097958
4-(3,4-dimethylphenyl)-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18386117
4-[2-(4-chlorophenyl)-5,5-dimethyl-4-oxofuran-3-yl]benzenesulfonamide
CID 142769920
2-bromo-4-chloro-1-methylsulfonylbenzene
CID 75487839
4-bromo-2,2-dimethyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 18385727

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one (CID 18385954) is 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2cc(F)ccc2F)C1=O.
What is the InChIKey of 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is AJESDYWVYYDNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2O4S/c1-19(2)18(23)16(12-9-11(21)5-6-14(12)22)17(26-19)10-4-7-15(13(20)8-10)27(3,24)25/h4-9H,1-3H3.
What are the key properties of 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one?
5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 457.29 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-methylsulfonylphenyl)-4-(2,5-difluorophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 18385954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).