4-methoxy-3-methylsulfonylbenzonitrile

C9H9NO3S — CID 59169920

IUPAC4-methoxy-3-methylsulfonylbenzonitrile
SMILESCOc1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C9H9NO3S/c1-13-8-4-3-7(6-10)5-9(8)14(2,11)12/h3-5H,1-2H3
InChIKeyZGRICZZUGLSTRQ-UHFFFAOYSA-N
MW211.24 g/mol
LogP0.97
Rot. Bonds2

About 4-methoxy-3-methylsulfonylbenzonitrile

4-methoxy-3-methylsulfonylbenzonitrile (PubChem CID 59169920) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-methoxy-3-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name4-methoxy-3-methylsulfonylbenzonitrile
PubChem CID59169920
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name4-methoxy-3-methylsulfonylbenzonitrile
SMILESCOc1ccc(C#N)cc1S(C)(=O)=O
InChIInChI=1S/C9H9NO3S/c1-13-8-4-3-7(6-10)5-9(8)14(2,11)12/h3-5H,1-2H3
InChIKeyZGRICZZUGLSTRQ-UHFFFAOYSA-N
XLogP0.97
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methylsulfonylbenzonitrile?
The IUPAC name of 4-methoxy-3-methylsulfonylbenzonitrile (CID 59169920) is 4-methoxy-3-methylsulfonylbenzonitrile.
What is the SMILES notation for 4-methoxy-3-methylsulfonylbenzonitrile?
The canonical SMILES for 4-methoxy-3-methylsulfonylbenzonitrile is COc1ccc(C#N)cc1S(C)(=O)=O.
What is the InChIKey of 4-methoxy-3-methylsulfonylbenzonitrile?
The InChIKey is ZGRICZZUGLSTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-13-8-4-3-7(6-10)5-9(8)14(2,11)12/h3-5H,1-2H3.
What are the key properties of 4-methoxy-3-methylsulfonylbenzonitrile?
4-methoxy-3-methylsulfonylbenzonitrile has a molecular weight of 211.24 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methylsulfonylbenzonitrile is sourced from PubChem (CID 59169920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).