4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile

C12H15NO4S — CID 43807788

IUPAC4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
SMILESCCS(=O)(=O)CCOc1ccc(C#N)cc1OC
InChIInChI=1S/C12H15NO4S/c1-3-18(14,15)7-6-17-11-5-4-10(9-13)8-12(11)16-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyOPNOOHZOQCLTRL-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.38
Rot. Bonds6

About 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile

4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile (PubChem CID 43807788) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
PubChem CID43807788
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile
SMILESCCS(=O)(=O)CCOc1ccc(C#N)cc1OC
InChIInChI=1S/C12H15NO4S/c1-3-18(14,15)7-6-17-11-5-4-10(9-13)8-12(11)16-2/h4-5,8H,3,6-7H2,1-2H3
InChIKeyOPNOOHZOQCLTRL-UHFFFAOYSA-N
XLogP1.38
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethoxy-4-(3-ethylsulfonylpropoxy)benzonitrile
CID 65093173
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 4808212
4-(5-chloropentoxy)-3-methoxybenzonitrile
CID 43348380
1-[4-(2-ethylsulfonylethoxy)-3-methoxyphenyl]-N-methylmethanamine
CID 43807425
4-(9-bromononoxy)-3-methoxybenzonitrile
CID 105343210
3-[2-(2-ethoxyphenoxy)ethoxy]-4-methoxybenzonitrile
CID 20993127
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
3-(2-ethylsulfonylethoxy)-4-methoxyaniline
CID 43807344
3-butoxy-4-methoxybenzonitrile
CID 147818177
4-(2-ethylsulfonylethoxy)-N'-hydroxy-3-methoxybenzenecarboximidamide
CID 61058058

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile (CID 43807788) is 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile is CCS(=O)(=O)CCOc1ccc(C#N)cc1OC.
What is the InChIKey of 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile?
The InChIKey is OPNOOHZOQCLTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-3-18(14,15)7-6-17-11-5-4-10(9-13)8-12(11)16-2/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile?
4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile has a molecular weight of 269.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylsulfonylethoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 43807788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).