2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile

C14H10ClNO2S — CID 10424403

IUPAC2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10ClNO2S/c15-12-8-6-11(7-9-12)14(10-16)19(17,18)13-4-2-1-3-5-13/h1-9,14H
InChIKeyAXTNNFINTPUZQR-UHFFFAOYSA-N
MW291.76 g/mol
LogP3.38
Rot. Bonds3

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

2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile (PubChem CID 10424403) has the molecular formula C14H10ClNO2S and a molecular weight of 291.76 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
PubChem CID10424403
Molecular FormulaC14H10ClNO2S
Molecular Weight291.76 g/mol
Exact Mass291.01
IUPAC Name2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile
SMILESN#CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C14H10ClNO2S/c15-12-8-6-11(7-9-12)14(10-16)19(17,18)13-4-2-1-3-5-13/h1-9,14H
InChIKeyAXTNNFINTPUZQR-UHFFFAOYSA-N
XLogP3.38
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile?
The IUPAC name of 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile (CID 10424403) is 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile.
What is the SMILES notation for 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile?
The canonical SMILES for 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile is N#CC(c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile?
The InChIKey is AXTNNFINTPUZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO2S/c15-12-8-6-11(7-9-12)14(10-16)19(17,18)13-4-2-1-3-5-13/h1-9,14H.
What are the key properties of 2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile?
2-(benzenesulfonyl)-2-(4-chlorophenyl)acetonitrile has a molecular weight of 291.76 g/mol, XLogP of 3.38, 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-chlorophenyl)acetonitrile is sourced from PubChem (CID 10424403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).