2-ethoxy-4-methylsulfonylbenzonitrile

C10H11NO3S — CID 59169927

IUPAC2-ethoxy-4-methylsulfonylbenzonitrile
SMILESCCOc1cc(S(C)(=O)=O)ccc1C#N
InChIInChI=1S/C10H11NO3S/c1-3-14-10-6-9(15(2,12)13)5-4-8(10)7-11/h4-6H,3H2,1-2H3
InChIKeyZNAYOHKNGRCXHV-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.36
Rot. Bonds3

About 2-ethoxy-4-methylsulfonylbenzonitrile

2-ethoxy-4-methylsulfonylbenzonitrile (PubChem CID 59169927) has the molecular formula C10H11NO3S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-ethoxy-4-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-ethoxy-4-methylsulfonylbenzonitrile
PubChem CID59169927
Molecular FormulaC10H11NO3S
Molecular Weight225.27 g/mol
Exact Mass225.05
IUPAC Name2-ethoxy-4-methylsulfonylbenzonitrile
SMILESCCOc1cc(S(C)(=O)=O)ccc1C#N
InChIInChI=1S/C10H11NO3S/c1-3-14-10-6-9(15(2,12)13)5-4-8(10)7-11/h4-6H,3H2,1-2H3
InChIKeyZNAYOHKNGRCXHV-UHFFFAOYSA-N
XLogP1.36
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 ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-butoxy-4-methylsulfonylbenzonitrile
CID 59169933
4-cyano-3-ethoxybenzenesulfonamide
CID 5021737
4-cyano-3-ethoxybenzenesulfonyl chloride
CID 55280879
3-cyano-4-ethoxybenzenesulfonyl chloride;2-ethoxybenzonitrile
CID 158306651
4-chloro-2-ethoxybenzonitrile
CID 22721189
3-cyano-4-ethoxy-N-propylbenzenesulfonamide
CID 171134169
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
3-cyano-4-ethoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 171134172
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
3,4-diethoxy-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 9056028
2-(2-formylphenoxy)-5-methylsulfonylbenzonitrile
CID 15020025
4-bromo-2-(3-methylsulfonylphenoxy)benzonitrile
CID 114902433

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-methylsulfonylbenzonitrile?
The IUPAC name of 2-ethoxy-4-methylsulfonylbenzonitrile (CID 59169927) is 2-ethoxy-4-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-ethoxy-4-methylsulfonylbenzonitrile?
The canonical SMILES for 2-ethoxy-4-methylsulfonylbenzonitrile is CCOc1cc(S(C)(=O)=O)ccc1C#N.
What is the InChIKey of 2-ethoxy-4-methylsulfonylbenzonitrile?
The InChIKey is ZNAYOHKNGRCXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3S/c1-3-14-10-6-9(15(2,12)13)5-4-8(10)7-11/h4-6H,3H2,1-2H3.
What are the key properties of 2-ethoxy-4-methylsulfonylbenzonitrile?
2-ethoxy-4-methylsulfonylbenzonitrile has a molecular weight of 225.27 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-methylsulfonylbenzonitrile is sourced from PubChem (CID 59169927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).