methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate

C13H15NO5S — CID 64692649

IUPACmethyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)CCOc1ccccc1C#N
InChIInChI=1S/C13H15NO5S/c1-18-13(15)6-8-20(16,17)9-7-19-12-5-3-2-4-11(12)10-14/h2-5H,6-9H2,1H3
InChIKeyVPVBGXSZBSJJEB-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.91
Rot. Bonds7

About methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate

methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate (PubChem CID 64692649) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
PubChem CID64692649
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Namemethyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate
SMILESCOC(=O)CCS(=O)(=O)CCOc1ccccc1C#N
InChIInChI=1S/C13H15NO5S/c1-18-13(15)6-8-20(16,17)9-7-19-12-5-3-2-4-11(12)10-14/h2-5H,6-9H2,1H3
InChIKeyVPVBGXSZBSJJEB-UHFFFAOYSA-N
XLogP0.91
TPSA93.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-cyanophenoxy)-N-methylpropanamide
CID 62326067
methyl 3-[(2-cyano-6-methoxyphenyl)sulfamoyl]propanoate
CID 107468233
2-(2-butan-2-ylsulfonylethoxy)benzonitrile
CID 64691004
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
sodium 5-(2-cyanophenoxy)pentanoate
CID 23693627
methyl 3-[2-(4-cyanophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64636340
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
N-(2-cyanophenyl)-4-(2-methoxyethylsulfonyl)butanamide
CID 64690595
methyl 3-(2-cyanophenoxy)butanoate
CID 43536058
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
2-(2-cyanophenoxy)-N-(3-methoxy-2-methylpropyl)acetamide
CID 48685478
methyl 3-(cyanomethylsulfonyl)propanoate
CID 43618193

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate?
The IUPAC name of methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate (CID 64692649) is methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate?
The canonical SMILES for methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate is COC(=O)CCS(=O)(=O)CCOc1ccccc1C#N.
What is the InChIKey of methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate?
The InChIKey is VPVBGXSZBSJJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-18-13(15)6-8-20(16,17)9-7-19-12-5-3-2-4-11(12)10-14/h2-5H,6-9H2,1H3.
What are the key properties of methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate?
methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate has a molecular weight of 297.33 g/mol, XLogP of 0.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-cyanophenoxy)ethylsulfonyl]propanoate is sourced from PubChem (CID 64692649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).