2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile

C15H13NO2S — CID 10400985

IUPAC2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13NO2S/c1-12-7-9-13(10-8-12)15(11-16)19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3
InChIKeyQESOOOSNLBNCEQ-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.03
Rot. Bonds3

About 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile

2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile (PubChem CID 10400985) has the molecular formula C15H13NO2S and a molecular weight of 271.34 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
PubChem CID10400985
Molecular FormulaC15H13NO2S
Molecular Weight271.34 g/mol
Exact Mass271.07
IUPAC Name2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
SMILESCc1ccc(C(C#N)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C15H13NO2S/c1-12-7-9-13(10-8-12)15(11-16)19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3
InChIKeyQESOOOSNLBNCEQ-UHFFFAOYSA-N
XLogP3.03
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
CID 10424403
2-(4-methylphenyl)sulfonyl-2-naphthalen-1-ylacetonitrile
CID 10496014
1-[2-(benzenesulfonyl)-2-phenylethyl]-4-methylbenzene
CID 11313696
2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
CID 151175268
2-hydroxy-3-(4-methylphenyl)sulfonylbutanenitrile
CID 121217021
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
ethyl 2-(benzenesulfonyl)-2-(4-methylphenyl)acetate
CID 11186213
1-[(4-chlorophenyl)-phenylmethyl]sulfonyl-4-methylbenzene
CID 25242109
2-phenyl-2-pyridin-2-ylsulfonylacetonitrile
CID 25186357
2-(4-methylphenyl)sulfonyl-2-[3-(2-methylpropylsulfanyl)quinoxalin-2-yl]acetonitrile
CID 42894575
1-(benzenesulfonyl)-4-methyl-1-(4-methylphenyl)pent-3-en-2-one
CID 71320977
1-[3,3-bis(benzenesulfonyl)propylsulfanyl]-4-methylbenzene
CID 14066485

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile (CID 10400985) is 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile is Cc1ccc(C(C#N)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile?
The InChIKey is QESOOOSNLBNCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2S/c1-12-7-9-13(10-8-12)15(11-16)19(17,18)14-5-3-2-4-6-14/h2-10,15H,1H3.
What are the key properties of 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile?
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile has a molecular weight of 271.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 10400985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).