4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one

C17H11BrF2O4S — CID 18754629

IUPAC4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1c(F)cc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1F
InChIInChI=1S/C17H11BrF2O4S/c1-25(22,23)16-13(19)6-10(7-14(16)20)12-8-24-17(21)15(12)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3
InChIKeyBCOUDLINWKDCJC-UHFFFAOYSA-N
MW429.24 g/mol
LogP3.60
Rot. Bonds3

About 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one

4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18754629) has the molecular formula C17H11BrF2O4S and a molecular weight of 429.24 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18754629
Molecular FormulaC17H11BrF2O4S
Molecular Weight429.24 g/mol
Exact Mass427.95
IUPAC Name4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1c(F)cc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1F
InChIInChI=1S/C17H11BrF2O4S/c1-25(22,23)16-13(19)6-10(7-14(16)20)12-8-24-17(21)15(12)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3
InChIKeyBCOUDLINWKDCJC-UHFFFAOYSA-N
XLogP3.60
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 18754629) is 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1c(F)cc(C2=C(c3ccc(Br)cc3)C(=O)OC2)cc1F.
What is the InChIKey of 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is BCOUDLINWKDCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF2O4S/c1-25(22,23)16-13(19)6-10(7-14(16)20)12-8-24-17(21)15(12)9-2-4-11(18)5-3-9/h2-7H,8H2,1H3.
What are the key properties of 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 429.24 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-(3,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18754629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).