1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene

C20H13BrF2O2S — CID 68533166

IUPAC1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene
SMILESO=S(=O)(c1ccc(C=Cc2ccc(F)cc2F)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H13BrF2O2S/c21-16-2-1-3-19(12-16)26(24,25)18-10-5-14(6-11-18)4-7-15-8-9-17(22)13-20(15)23/h1-13H
InChIKeyZQNIPWSATFZSOH-UHFFFAOYSA-N
MW435.29 g/mol
LogP5.73
Rot. Bonds4

About 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene

1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene (PubChem CID 68533166) has the molecular formula C20H13BrF2O2S and a molecular weight of 435.29 g/mol. Its IUPAC name is 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene
PubChem CID68533166
Molecular FormulaC20H13BrF2O2S
Molecular Weight435.29 g/mol
Exact Mass433.98
IUPAC Name1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene
SMILESO=S(=O)(c1ccc(C=Cc2ccc(F)cc2F)cc1)c1cccc(Br)c1
InChIInChI=1S/C20H13BrF2O2S/c21-16-2-1-3-19(12-16)26(24,25)18-10-5-14(6-11-18)4-7-15-8-9-17(22)13-20(15)23/h1-13H
InChIKeyZQNIPWSATFZSOH-UHFFFAOYSA-N
XLogP5.73
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.29
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene?
The IUPAC name of 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene (CID 68533166) is 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene is O=S(=O)(c1ccc(C=Cc2ccc(F)cc2F)cc1)c1cccc(Br)c1.
What is the InChIKey of 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene?
The InChIKey is ZQNIPWSATFZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrF2O2S/c21-16-2-1-3-19(12-16)26(24,25)18-10-5-14(6-11-18)4-7-15-8-9-17(22)13-20(15)23/h1-13H.
What are the key properties of 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene?
1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene has a molecular weight of 435.29 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(3-bromophenyl)sulfonylphenyl]ethenyl]-2,4-difluorobenzene is sourced from PubChem (CID 68533166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).