1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene

C18H12BrFO2S — CID 70397895

IUPAC1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H12BrFO2S/c19-15-5-1-13(2-6-15)14-3-9-17(10-4-14)23(21,22)18-11-7-16(20)8-12-18/h1-12H
InChIKeySTOQFHXYRMFRMX-UHFFFAOYSA-N
MW391.26 g/mol
LogP5.09
Rot. Bonds3

About 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene

1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene (PubChem CID 70397895) has the molecular formula C18H12BrFO2S and a molecular weight of 391.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene.

Molecular Properties

Compound Name1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
PubChem CID70397895
Molecular FormulaC18H12BrFO2S
Molecular Weight391.26 g/mol
Exact Mass389.97
IUPAC Name1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene
SMILESO=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H12BrFO2S/c19-15-5-1-13(2-6-15)14-3-9-17(10-4-14)23(21,22)18-11-7-16(20)8-12-18/h1-12H
InChIKeySTOQFHXYRMFRMX-UHFFFAOYSA-N
XLogP5.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.26
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene?
The IUPAC name of 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene (CID 70397895) is 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene.
What is the SMILES notation for 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene?
The canonical SMILES for 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene is O=S(=O)(c1ccc(F)cc1)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene?
The InChIKey is STOQFHXYRMFRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFO2S/c19-15-5-1-13(2-6-15)14-3-9-17(10-4-14)23(21,22)18-11-7-16(20)8-12-18/h1-12H.
What are the key properties of 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene?
1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene has a molecular weight of 391.26 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-4-(4-fluorophenyl)sulfonylbenzene is sourced from PubChem (CID 70397895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).