2-(4-bromophenyl)sulfonylbenzonitrile

C13H8BrNO2S — CID 21099421

IUPAC2-(4-bromophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNO2S/c14-11-5-7-12(8-6-11)18(16,17)13-4-2-1-3-10(13)9-15/h1-8H
InChIKeyUYARVENTJXWFMR-UHFFFAOYSA-N
MW322.18 g/mol
LogP3.15
Rot. Bonds2

About 2-(4-bromophenyl)sulfonylbenzonitrile

2-(4-bromophenyl)sulfonylbenzonitrile (PubChem CID 21099421) has the molecular formula C13H8BrNO2S and a molecular weight of 322.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylbenzonitrile
PubChem CID21099421
Molecular FormulaC13H8BrNO2S
Molecular Weight322.18 g/mol
Exact Mass320.95
IUPAC Name2-(4-bromophenyl)sulfonylbenzonitrile
SMILESN#Cc1ccccc1S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H8BrNO2S/c14-11-5-7-12(8-6-11)18(16,17)13-4-2-1-3-10(13)9-15/h1-8H
InChIKeyUYARVENTJXWFMR-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylbenzonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfonylbenzonitrile (CID 21099421) is 2-(4-bromophenyl)sulfonylbenzonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylbenzonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfonylbenzonitrile is N#Cc1ccccc1S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfonylbenzonitrile?
The InChIKey is UYARVENTJXWFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO2S/c14-11-5-7-12(8-6-11)18(16,17)13-4-2-1-3-10(13)9-15/h1-8H.
What are the key properties of 2-(4-bromophenyl)sulfonylbenzonitrile?
2-(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 2-(4-bromophenyl)sulfonylbenzonitrile is sourced from PubChem (CID 21099421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).