ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate

C12H12ClNO4S — CID 102670500

IUPACethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClNO4S/c1-2-18-12(15)8-19(16,17)7-10-4-3-9(6-14)5-11(10)13/h3-5H,2,7-8H2,1H3
InChIKeySFPWJWOKUVVGRZ-UHFFFAOYSA-N
MW301.75 g/mol
LogP1.69
Rot. Bonds5

About ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate

ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate (PubChem CID 102670500) has the molecular formula C12H12ClNO4S and a molecular weight of 301.75 g/mol. Its IUPAC name is ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
PubChem CID102670500
Molecular FormulaC12H12ClNO4S
Molecular Weight301.75 g/mol
Exact Mass301.02
IUPAC Nameethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate
SMILESCCOC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H12ClNO4S/c1-2-18-12(15)8-19(16,17)7-10-4-3-9(6-14)5-11(10)13/h3-5H,2,7-8H2,1H3
InChIKeySFPWJWOKUVVGRZ-UHFFFAOYSA-N
XLogP1.69
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(butylsulfonylmethyl)-3-chlorobenzonitrile
CID 102670498
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
ethyl 2-(2-chloro-4-cyanophenyl)sulfanylacetate
CID 63088722
ethane;ethyl 2-(4-cyano-2-hydroxyphenyl)acetate
CID 156725106
ethyl 2-(2-chloro-4-cyano-N-ethylanilino)acetate
CID 63092304
ethyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrole-2-carboxylate
CID 102668753
4-[(2-amino-3-methylphenyl)sulfonylmethyl]-3-chlorobenzonitrile
CID 102670777
ethyl 2-(5-cyano-2-fluorophenyl)acetate
CID 134652042
ethyl 2-(2-bromo-5-cyanophenyl)acetate
CID 134652096
methyl 2-[(2-chloro-4-cyanophenyl)methylsulfanyl]acetate
CID 102668383
ethyl 2-(2-chloro-4-cyano-N-cyclopropylanilino)acetate
CID 63092793
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate?
The IUPAC name of ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate (CID 102670500) is ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate.
What is the SMILES notation for ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate?
The canonical SMILES for ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate is CCOC(=O)CS(=O)(=O)Cc1ccc(C#N)cc1Cl.
What is the InChIKey of ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate?
The InChIKey is SFPWJWOKUVVGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4S/c1-2-18-12(15)8-19(16,17)7-10-4-3-9(6-14)5-11(10)13/h3-5H,2,7-8H2,1H3.
What are the key properties of ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate?
ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate has a molecular weight of 301.75 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-chloro-4-cyanophenyl)methylsulfonyl]acetate is sourced from PubChem (CID 102670500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).