2-(benzenesulfonyl)-2-phenylacetonitrile

C14H11NO2S — CID 10400226

IUPAC2-(benzenesulfonyl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO2S/c15-11-14(12-7-3-1-4-8-12)18(16,17)13-9-5-2-6-10-13/h1-10,14H
InChIKeyCBGHVEJYUPRQMV-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.73
Rot. Bonds3

About 2-(benzenesulfonyl)-2-phenylacetonitrile

2-(benzenesulfonyl)-2-phenylacetonitrile (PubChem CID 10400226) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-phenylacetonitrile
PubChem CID10400226
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC Name2-(benzenesulfonyl)-2-phenylacetonitrile
SMILESN#CC(c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H11NO2S/c15-11-14(12-7-3-1-4-8-12)18(16,17)13-9-5-2-6-10-13/h1-10,14H
InChIKeyCBGHVEJYUPRQMV-UHFFFAOYSA-N
XLogP2.73
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-phenylacetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-phenylacetonitrile (CID 10400226) is 2-(benzenesulfonyl)-2-phenylacetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-phenylacetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-phenylacetonitrile is N#CC(c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-phenylacetonitrile?
The InChIKey is CBGHVEJYUPRQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c15-11-14(12-7-3-1-4-8-12)18(16,17)13-9-5-2-6-10-13/h1-10,14H.
What are the key properties of 2-(benzenesulfonyl)-2-phenylacetonitrile?
2-(benzenesulfonyl)-2-phenylacetonitrile has a molecular weight of 257.31 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-phenylacetonitrile is sourced from PubChem (CID 10400226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).