4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile

C11H11NO3S — CID 154720947

IUPAC4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
SMILESCOc1ccc(C#N)cc1/C=C/S(C)(=O)=O
InChIInChI=1S/C11H11NO3S/c1-15-11-4-3-9(8-12)7-10(11)5-6-16(2,13)14/h3-7H,1-2H3/b6-5+
InChIKeyWHIGECCSTGFFIR-AATRIKPKSA-N
MW237.28 g/mol
LogP1.58
Rot. Bonds3

About 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile

4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile (PubChem CID 154720947) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile.

Molecular Properties

Compound Name4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
PubChem CID154720947
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile
SMILESCOc1ccc(C#N)cc1/C=C/S(C)(=O)=O
InChIInChI=1S/C11H11NO3S/c1-15-11-4-3-9(8-12)7-10(11)5-6-16(2,13)14/h3-7H,1-2H3/b6-5+
InChIKeyWHIGECCSTGFFIR-AATRIKPKSA-N
XLogP1.58
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-2-(2-methylsulfonylethenyl)benzene
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3-ethenoxy-4-methoxybenzonitrile
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3-methoxy-4-sulfanylbenzonitrile
CID 4713200
2-(2-methylsulfonylethenyl)benzonitrile
CID 71427434
3-hydroxy-4-methoxybenzonitrile;methanol
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4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
CID 43807788
3-(4-cyano-2-methoxyphenyl)prop-2-enamide
CID 169482899
N-(4-cyano-2-methoxyphenyl)sulfamoyl chloride
CID 18766652
(4-cyano-2-methoxyphenyl) 3,5-dimethyl-1,2-oxazole-4-sulfonate
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CID 26942342

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile?
The IUPAC name of 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile (CID 154720947) is 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile.
What is the SMILES notation for 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile?
The canonical SMILES for 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile is COc1ccc(C#N)cc1/C=C/S(C)(=O)=O.
What is the InChIKey of 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile?
The InChIKey is WHIGECCSTGFFIR-AATRIKPKSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-15-11-4-3-9(8-12)7-10(11)5-6-16(2,13)14/h3-7H,1-2H3/b6-5+.
What are the key properties of 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile?
4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile has a molecular weight of 237.28 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(E)-2-methylsulfonylethenyl]benzonitrile is sourced from PubChem (CID 154720947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).