2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile

C15H6BrN3O2S — CID 175632778

IUPAC2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1
InChIInChI=1S/C15H6BrN3O2S/c16-13-1-3-14(4-2-13)22(20,21)15-11(8-18)5-10(7-17)6-12(15)9-19/h1-6H
InChIKeyVWKBUIUPDVXLAI-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.90
Rot. Bonds2

About 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile

2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile (PubChem CID 175632778) has the molecular formula C15H6BrN3O2S and a molecular weight of 372.20 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile
PubChem CID175632778
Molecular FormulaC15H6BrN3O2S
Molecular Weight372.20 g/mol
Exact Mass370.94
IUPAC Name2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1
InChIInChI=1S/C15H6BrN3O2S/c16-13-1-3-14(4-2-13)22(20,21)15-11(8-18)5-10(7-17)6-12(15)9-19/h1-6H
InChIKeyVWKBUIUPDVXLAI-UHFFFAOYSA-N
XLogP2.90
TPSA105.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile (CID 175632778) is 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1.
What is the InChIKey of 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile?
The InChIKey is VWKBUIUPDVXLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6BrN3O2S/c16-13-1-3-14(4-2-13)22(20,21)15-11(8-18)5-10(7-17)6-12(15)9-19/h1-6H.
What are the key properties of 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile?
2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile has a molecular weight of 372.20 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfonylbenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 175632778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).