4-[(3-methylsulfonylphenoxy)methyl]benzonitrile

C15H13NO3S — CID 43612912

IUPAC4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
SMILESCS(=O)(=O)c1cccc(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H13NO3S/c1-20(17,18)15-4-2-3-14(9-15)19-11-13-7-5-12(10-16)6-8-13/h2-9H,11H2,1H3
InChIKeyZJHKXKSNZVPFPS-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.54
Rot. Bonds4

About 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile

4-[(3-methylsulfonylphenoxy)methyl]benzonitrile (PubChem CID 43612912) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
PubChem CID43612912
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name4-[(3-methylsulfonylphenoxy)methyl]benzonitrile
SMILESCS(=O)(=O)c1cccc(OCc2ccc(C#N)cc2)c1
InChIInChI=1S/C15H13NO3S/c1-20(17,18)15-4-2-3-14(9-15)19-11-13-7-5-12(10-16)6-8-13/h2-9H,11H2,1H3
InChIKeyZJHKXKSNZVPFPS-UHFFFAOYSA-N
XLogP2.54
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(3-methylsulfonylphenoxy)propanenitrile
CID 43806985
[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene
CID 141496685
5-[3-[(4-methylsulfonylphenyl)methoxy]phenyl]-2H-triazole-4-carbonitrile
CID 122479650
1-(fluoromethoxy)-3-methylsulfonylbenzene
CID 68604841
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
N-methyl-1-[2-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 62486836
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
2-amino-4-(3-methylsulfonylphenoxy)butanenitrile
CID 63029623
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile?
The IUPAC name of 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile (CID 43612912) is 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile is CS(=O)(=O)c1cccc(OCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile?
The InChIKey is ZJHKXKSNZVPFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-20(17,18)15-4-2-3-14(9-15)19-11-13-7-5-12(10-16)6-8-13/h2-9H,11H2,1H3.
What are the key properties of 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile?
4-[(3-methylsulfonylphenoxy)methyl]benzonitrile has a molecular weight of 287.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfonylphenoxy)methyl]benzonitrile is sourced from PubChem (CID 43612912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).