2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile

C15H12ClNO2S — CID 94804869

IUPAC2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO2S/c16-15-7-5-12(6-8-15)10-20(18,19)11-14-4-2-1-3-13(14)9-17/h1-8H,10-11H2
InChIKeyACRXBPPESAIBAB-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.33
Rot. Bonds4

About 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile

2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile (PubChem CID 94804869) has the molecular formula C15H12ClNO2S and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
PubChem CID94804869
Molecular FormulaC15H12ClNO2S
Molecular Weight305.79 g/mol
Exact Mass305.03
IUPAC Name2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile
SMILESN#Cc1ccccc1CS(=O)(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C15H12ClNO2S/c16-15-7-5-12(6-8-15)10-20(18,19)11-14-4-2-1-3-13(14)9-17/h1-8H,10-11H2
InChIKeyACRXBPPESAIBAB-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

2-(2-cyanoethylsulfonylmethyl)benzonitrile
CID 82181556
2-(2,2,2-trifluoroethylsulfonylmethyl)benzonitrile
CID 167686431
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
N-(5-chloro-2-hydroxyphenyl)-1-(2-cyanophenyl)methanesulfonamide
CID 28895851
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
4-[(3-chlorophenyl)methylsulfonylmethyl]benzonitrile
CID 47162176
1-(2-cyanophenyl)-N-(4-ethylphenyl)methanesulfonamide
CID 29267673
3-[(3-cyanonaphthalen-2-yl)methylsulfonylmethyl]naphthalene-2-carbonitrile
CID 135021537
tert-butyl 2-[(2-cyanophenyl)methylsulfonyl]acetate
CID 116688160
N-benzyl-1-(2-cyanophenyl)-N-methylmethanesulfonamide
CID 29299050
2-[(4-aminophenyl)sulfonylmethyl]benzonitrile
CID 61367448

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile (CID 94804869) is 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile is N#Cc1ccccc1CS(=O)(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile?
The InChIKey is ACRXBPPESAIBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2S/c16-15-7-5-12(6-8-15)10-20(18,19)11-14-4-2-1-3-13(14)9-17/h1-8H,10-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile?
2-[(4-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 2-[(4-chlorophenyl)methylsulfonylmethyl]benzonitrile is sourced from PubChem (CID 94804869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).