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

C17H10Br2F2O4S — CID 18754482

IUPAC4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1cc(F)c(C2=C(c3cc(Br)cc(Br)c3)C(=O)OC2)cc1F
InChIInChI=1S/C17H10Br2F2O4S/c1-26(23,24)15-6-13(20)11(5-14(15)21)12-7-25-17(22)16(12)8-2-9(18)4-10(19)3-8/h2-6H,7H2,1H3
InChIKeyQXARKAPPIPCVMI-UHFFFAOYSA-N
MW508.13 g/mol
LogP4.36
Rot. Bonds3

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

4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (PubChem CID 18754482) has the molecular formula C17H10Br2F2O4S and a molecular weight of 508.13 g/mol. Its IUPAC name is 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
PubChem CID18754482
Molecular FormulaC17H10Br2F2O4S
Molecular Weight508.13 g/mol
Exact Mass505.86
IUPAC Name4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one
SMILESCS(=O)(=O)c1cc(F)c(C2=C(c3cc(Br)cc(Br)c3)C(=O)OC2)cc1F
InChIInChI=1S/C17H10Br2F2O4S/c1-26(23,24)15-6-13(20)11(5-14(15)21)12-7-25-17(22)16(12)8-2-9(18)4-10(19)3-8/h2-6H,7H2,1H3
InChIKeyQXARKAPPIPCVMI-UHFFFAOYSA-N
XLogP4.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.13
LogP ≤ 54.36
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-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The IUPAC name of 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one (CID 18754482) is 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one.
What is the SMILES notation for 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The canonical SMILES for 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is CS(=O)(=O)c1cc(F)c(C2=C(c3cc(Br)cc(Br)c3)C(=O)OC2)cc1F.
What is the InChIKey of 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
The InChIKey is QXARKAPPIPCVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2F2O4S/c1-26(23,24)15-6-13(20)11(5-14(15)21)12-7-25-17(22)16(12)8-2-9(18)4-10(19)3-8/h2-6H,7H2,1H3.
What are the key properties of 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one?
4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one has a molecular weight of 508.13 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromophenyl)-3-(2,5-difluoro-4-methylsulfonylphenyl)-2H-furan-5-one is sourced from PubChem (CID 18754482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).