2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile

C10H11NO3S — CID 52908250

IUPAC2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile
SMILESCOc1ccc(CC#N)cc1S(C)(=O)=O
InChIInChI=1S/C10H11NO3S/c1-14-9-4-3-8(5-6-11)7-10(9)15(2,12)13/h3-4,7H,5H2,1-2H3
InChIKeyAFWCPPLDWPJGJF-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.16
Rot. Bonds3

About 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile

2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile (PubChem CID 52908250) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile
PubChem CID52908250
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile
SMILESCOc1ccc(CC#N)cc1S(C)(=O)=O
InChIInChI=1S/C10H11NO3S/c1-14-9-4-3-8(5-6-11)7-10(9)15(2,12)13/h3-4,7H,5H2,1-2H3
InChIKeyAFWCPPLDWPJGJF-UHFFFAOYSA-N
XLogP1.16
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile?
The IUPAC name of 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile (CID 52908250) is 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile.
What is the SMILES notation for 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile?
The canonical SMILES for 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile is COc1ccc(CC#N)cc1S(C)(=O)=O.
What is the InChIKey of 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile?
The InChIKey is AFWCPPLDWPJGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-14-9-4-3-8(5-6-11)7-10(9)15(2,12)13/h3-4,7H,5H2,1-2H3.
What are the key properties of 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile?
2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile has a molecular weight of 225.27 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-3-methylsulfonylphenyl)acetonitrile is sourced from PubChem (CID 52908250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).