4-(4-bromophenyl)sulfonylbenzonitrile

C13H8BrNO2S — CID 12860184

IUPAC4-(4-bromophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrNO2S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyWXWCRAVCDOSLOH-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.15
Rot. Bonds2

About 4-(4-bromophenyl)sulfonylbenzonitrile

4-(4-bromophenyl)sulfonylbenzonitrile (PubChem CID 12860184) has the molecular formula C13H8BrNO2S and a molecular weight of 322.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonylbenzonitrile
PubChem CID12860184
Molecular FormulaC13H8BrNO2S
Molecular Weight322.18 g/mol
Exact Mass320.95
IUPAC Name4-(4-bromophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C13H8BrNO2S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-8H
InChIKeyWXWCRAVCDOSLOH-UHFFFAOYSA-N
XLogP3.15
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,4'-Sulfonylbis(benzonitrile)
CID 22963
4-((4-Bromophenyl)thio)benZonitrile
CID 43090939
4-[(4-Bromophenyl)methylsulfanyl]benzonitrile
CID 55471035
4-(4-Bromophenyl)sulfanylbenzene-1,2-dicarbonitrile
CID 71461238
3-(Bromo(phenylsulfonyl)methyl)benzonitrile
CID 303972
7-(4-Bromophenyl)-9,9-dioxo-7lambda4,9lambda6-dithia-8-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraene-3-carbonitrile
CID 71455836
p-Bromophenyl styryl sulfone
CID 5369347
5-Bromo-2-methanesulfonylbenzonitrile
CID 71433172
1-Bromo-4-tosylbenzene
CID 11426909
4-(Phenylsulfonyl)benzonitrile
CID 12273800
1-Bromo-4-(phenylmethanesulfonyl)benzene
CID 13704905
(Z)-2-(4-bromophenyl)sulfonyl-3-(3-fluorophenyl)prop-2-enenitrile
CID 74766394

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonylbenzonitrile?
The IUPAC name of 4-(4-bromophenyl)sulfonylbenzonitrile (CID 12860184) is 4-(4-bromophenyl)sulfonylbenzonitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfonylbenzonitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfonylbenzonitrile?
The InChIKey is WXWCRAVCDOSLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S/c14-11-3-7-13(8-4-11)18(16,17)12-5-1-10(9-15)2-6-12/h1-8H.
What are the key properties of 4-(4-bromophenyl)sulfonylbenzonitrile?
4-(4-bromophenyl)sulfonylbenzonitrile has a molecular weight of 322.18 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonylbenzonitrile is sourced from PubChem (CID 12860184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).