4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile

C15H12ClNO2S — CID 47162176

IUPAC4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClNO2S/c16-15-3-1-2-14(8-15)11-20(18,19)10-13-6-4-12(9-17)5-7-13/h1-8H,10-11H2
InChIKeyXYTXGAIHOFGPNO-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.33
Rot. Bonds4

About 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile

4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile (PubChem CID 47162176) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
PubChem CID47162176
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
SMILESN#Cc1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C15H12ClNO2S/c16-15-3-1-2-14(8-15)11-20(18,19)10-13-6-4-12(9-17)5-7-13/h1-8H,10-11H2
InChIKeyXYTXGAIHOFGPNO-UHFFFAOYSA-N
XLogP3.33
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(hydroxymethyl)phenyl]methylsulfonylmethyl]benzonitrile
CID 83519164
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
4-(3-phenylpropylsulfonylmethyl)benzonitrile
CID 82178242
2-[(3-chlorophenyl)methylsulfonimidoyl]acetonitrile
CID 112540671
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
CID 112540664
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
4-[(3-chlorophenyl)sulfanylmethyl]benzonitrile
CID 62646634
5-[(3-chlorophenyl)methylsulfonylmethyl]thiadiazole
CID 166400017
4-[1-(3-chlorophenyl)-2-hydroxypropan-2-yl]benzonitrile
CID 115481532
4-(3-cyanopropylsulfonylmethyl)benzonitrile
CID 82183213
3-[(3-chlorophenyl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202387

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile?
The IUPAC name of 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile (CID 47162176) is 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile.
What is the SMILES notation for 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile?
The canonical SMILES for 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile is N#Cc1ccc(CS(=O)(=O)Cc2cccc(Cl)c2)cc1.
What is the InChIKey of 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile?
The InChIKey is XYTXGAIHOFGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c16-15-3-1-2-14(8-15)11-20(18,19)10-13-6-4-12(9-17)5-7-13/h1-8H,10-11H2.
What are the key properties of 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile?
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile has a molecular weight of 305.79 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile is sourced from PubChem (CID 47162176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).