3-benzylsulfonylbenzene-1,2-dicarbonitrile

C15H10N2O2S — CID 141298423

IUPAC3-benzylsulfonylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(S(=O)(=O)Cc2ccccc2)c1C#N
InChIInChI=1S/C15H10N2O2S/c16-9-13-7-4-8-15(14(13)10-17)20(18,19)11-12-5-2-1-3-6-12/h1-8H,11H2
InChIKeyUEMCCYYTRITGJT-UHFFFAOYSA-N
MW282.32 g/mol
LogP2.40
Rot. Bonds3

About 3-benzylsulfonylbenzene-1,2-dicarbonitrile

3-benzylsulfonylbenzene-1,2-dicarbonitrile (PubChem CID 141298423) has the molecular formula C15H10N2O2S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-benzylsulfonylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-benzylsulfonylbenzene-1,2-dicarbonitrile
PubChem CID141298423
Molecular FormulaC15H10N2O2S
Molecular Weight282.32 g/mol
Exact Mass282.05
IUPAC Name3-benzylsulfonylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(S(=O)(=O)Cc2ccccc2)c1C#N
InChIInChI=1S/C15H10N2O2S/c16-9-13-7-4-8-15(14(13)10-17)20(18,19)11-12-5-2-1-3-6-12/h1-8H,11H2
InChIKeyUEMCCYYTRITGJT-UHFFFAOYSA-N
XLogP2.40
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylsulfonylpropylsulfonyl)benzene-1,2-dicarbonitrile
CID 58114668
3-[2-(2-methoxyethoxy)ethylsulfonyl]benzene-1,2-dicarbonitrile
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2-[carboxymethyl-(2,3-dicyanophenyl)sulfonylamino]acetic acid
CID 70804963
2-fluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzonitrile
CID 107119999
2-(2-cyanophenyl)sulfonylbenzonitrile
CID 18934243
3-[(2-nitrophenyl)sulfonylmethyl]benzonitrile
CID 64692642
3-[2-(2,3-dicyanophenyl)ethynyl]benzene-1,2-dicarbonitrile
CID 176917652
2-benzylsulfonylbenzoic acid
CID 561426
2-cyano-N-(2-phenylethyl)benzenesulfonamide
CID 3500877
3-[(2-bromophenyl)sulfonylmethyl]-2-fluorobenzonitrile
CID 107120007
3-benzylsulfonyl-2-nitropyridine
CID 19034864
2-chloro-6-(2-chloroethylsulfonyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonylbenzene-1,2-dicarbonitrile?
The IUPAC name of 3-benzylsulfonylbenzene-1,2-dicarbonitrile (CID 141298423) is 3-benzylsulfonylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-benzylsulfonylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 3-benzylsulfonylbenzene-1,2-dicarbonitrile is N#Cc1cccc(S(=O)(=O)Cc2ccccc2)c1C#N.
What is the InChIKey of 3-benzylsulfonylbenzene-1,2-dicarbonitrile?
The InChIKey is UEMCCYYTRITGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2S/c16-9-13-7-4-8-15(14(13)10-17)20(18,19)11-12-5-2-1-3-6-12/h1-8H,11H2.
What are the key properties of 3-benzylsulfonylbenzene-1,2-dicarbonitrile?
3-benzylsulfonylbenzene-1,2-dicarbonitrile has a molecular weight of 282.32 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 141298423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).