methyl 2-(4-cyanophenyl)sulfonylacetate

C10H9NO4S — CID 53337673

IUPACmethyl 2-(4-cyanophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H9NO4S/c1-15-10(12)7-16(13,14)9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
InChIKeyGSMDUXKSEOZPGG-UHFFFAOYSA-N
MW239.25 g/mol
LogP0.50
Rot. Bonds3

About methyl 2-(4-cyanophenyl)sulfonylacetate

methyl 2-(4-cyanophenyl)sulfonylacetate (PubChem CID 53337673) has the molecular formula C10H9NO4S and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 2-(4-cyanophenyl)sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-(4-cyanophenyl)sulfonylacetate
PubChem CID53337673
Molecular FormulaC10H9NO4S
Molecular Weight239.25 g/mol
Exact Mass239.03
IUPAC Namemethyl 2-(4-cyanophenyl)sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C10H9NO4S/c1-15-10(12)7-16(13,14)9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
InChIKeyGSMDUXKSEOZPGG-UHFFFAOYSA-N
XLogP0.50
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-cyanophenyl)sulfonylacetate?
The IUPAC name of methyl 2-(4-cyanophenyl)sulfonylacetate (CID 53337673) is methyl 2-(4-cyanophenyl)sulfonylacetate.
What is the SMILES notation for methyl 2-(4-cyanophenyl)sulfonylacetate?
The canonical SMILES for methyl 2-(4-cyanophenyl)sulfonylacetate is COC(=O)CS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of methyl 2-(4-cyanophenyl)sulfonylacetate?
The InChIKey is GSMDUXKSEOZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4S/c1-15-10(12)7-16(13,14)9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3.
What are the key properties of methyl 2-(4-cyanophenyl)sulfonylacetate?
methyl 2-(4-cyanophenyl)sulfonylacetate has a molecular weight of 239.25 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-cyanophenyl)sulfonylacetate is sourced from PubChem (CID 53337673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).