4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile

C14H7BrN2O2S — CID 171845137

IUPAC4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1
InChIInChI=1S/C14H7BrN2O2S/c15-12-2-4-13(5-3-12)20(18,19)14-6-1-10(8-16)7-11(14)9-17/h1-7H
InChIKeyVLFZZHMWPTUUKG-UHFFFAOYSA-N
MW347.19 g/mol
LogP3.03
Rot. Bonds2

About 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile

4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile (PubChem CID 171845137) has the molecular formula C14H7BrN2O2S and a molecular weight of 347.19 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile
PubChem CID171845137
Molecular FormulaC14H7BrN2O2S
Molecular Weight347.19 g/mol
Exact Mass345.94
IUPAC Name4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1
InChIInChI=1S/C14H7BrN2O2S/c15-12-2-4-13(5-3-12)20(18,19)14-6-1-10(8-16)7-11(14)9-17/h1-7H
InChIKeyVLFZZHMWPTUUKG-UHFFFAOYSA-N
XLogP3.03
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile (CID 171845137) is 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(Br)cc2)c(C#N)c1.
What is the InChIKey of 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile?
The InChIKey is VLFZZHMWPTUUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O2S/c15-12-2-4-13(5-3-12)20(18,19)14-6-1-10(8-16)7-11(14)9-17/h1-7H.
What are the key properties of 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile?
4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile has a molecular weight of 347.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 171845137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).