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

C19H16BrClO4S — CID 18385636

IUPAC5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H16BrClO4S/c1-19(2)18(22)16(11-4-7-13(21)8-5-11)17(25-19)12-6-9-15(14(20)10-12)26(3,23)24/h4-10H,1-3H3
InChIKeyLZNKIRIJQXLJGA-UHFFFAOYSA-N
MW455.76 g/mol
LogP4.75
Rot. Bonds3

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

5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one (PubChem CID 18385636) has the molecular formula C19H16BrClO4S and a molecular weight of 455.76 g/mol. Its IUPAC name is 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one.

Molecular Properties

Compound Name5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
PubChem CID18385636
Molecular FormulaC19H16BrClO4S
Molecular Weight455.76 g/mol
Exact Mass453.96
IUPAC Name5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one
SMILESCC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C19H16BrClO4S/c1-19(2)18(22)16(11-4-7-13(21)8-5-11)17(25-19)12-6-9-15(14(20)10-12)26(3,23)24/h4-10H,1-3H3
InChIKeyLZNKIRIJQXLJGA-UHFFFAOYSA-N
XLogP4.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.76
LogP ≤ 54.75
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

3-(4-Chloro-phenyl)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 9842547
4-(3-chlorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9951611
4-(3-Chlorophenyl)-2,2-dimethyl-5-(4-methylsulfinylphenyl)furan-3-one
CID 10044101
4-(3-chloro-4-fluorophenyl)-2,2-dimethyl-5-{4-(methylsulfonyl)phenyl}-3(2H)-furanone
CID 9800801
4-(4-bromophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9823493
4-(2-chlorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9907710
4-(3,5-dichlorophenyl)-2,2-dimethyl-5-(4-(methylsulfonyl)phenyl)furan-3(2H)-one
CID 9909532
4-(3-Chlorophenyl)-5-(3-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 11200266
4-(3,5-Dichlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11430199
4-(3-Chlorophenyl)-5-(2-fluoro-4-methylsulfonylphenyl)-2,2-dimethylfuran-3-one
CID 11463562
4-(3-Chlorophenyl)-2-ethyl-2-methyl-5-(4-methylsulfonylphenyl)furan-3-one
CID 11749634
5-(3-Chloro-4-methylsulfonylphenyl)-4-(3-fluorophenyl)-2,2-dimethylfuran-3-one
CID 18385605

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one?
The IUPAC name of 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one (CID 18385636) is 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one.
What is the SMILES notation for 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one?
The canonical SMILES for 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one is CC1(C)OC(c2ccc(S(C)(=O)=O)c(Br)c2)=C(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one?
The InChIKey is LZNKIRIJQXLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClO4S/c1-19(2)18(22)16(11-4-7-13(21)8-5-11)17(25-19)12-6-9-15(14(20)10-12)26(3,23)24/h4-10H,1-3H3.
What are the key properties of 5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one?
5-(3-bromo-4-methylsulfonylphenyl)-4-(4-chlorophenyl)-2,2-dimethylfuran-3-one has a molecular weight of 455.76 g/mol, XLogP of 4.75, 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-(4-chlorophenyl)-2,2-dimethylfuran-3-one is sourced from PubChem (CID 18385636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).