ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate

C12H10F3NO4S — CID 104571409

IUPACethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO4S/c1-2-20-11(17)10(7-16)8-3-5-9(6-4-8)21(18,19)12(13,14)15/h3-6,10H,2H2,1H3
InChIKeyBPPHKHLSCAWVHZ-UHFFFAOYSA-N
MW321.28 g/mol
LogP2.15
Rot. Bonds4

About ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate

ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate (PubChem CID 104571409) has the molecular formula C12H10F3NO4S and a molecular weight of 321.28 g/mol. Its IUPAC name is ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
PubChem CID104571409
Molecular FormulaC12H10F3NO4S
Molecular Weight321.28 g/mol
Exact Mass321.03
IUPAC Nameethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate
SMILESCCOC(=O)C(C#N)c1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C12H10F3NO4S/c1-2-20-11(17)10(7-16)8-3-5-9(6-4-8)21(18,19)12(13,14)15/h3-6,10H,2H2,1H3
InChIKeyBPPHKHLSCAWVHZ-UHFFFAOYSA-N
XLogP2.15
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 2-cyano-2-[4-(cyclopropylsulfamoyl)phenyl]acetate
CID 104571450
ethyl 2-[4-(trifluoromethylsulfonyl)anilino]propanoate
CID 61498768
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl 2-cyano-2-(5-sulfamoyl-2-pyridinyl)acetate
CID 104571391
ethyl 2-cyano-2-(6-methoxy-3-pyridinyl)acetate
CID 118104999
ethyl 2-cyano-2-(6-methoxynaphthalen-2-yl)acetate
CID 135011770
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2S)-2-cyano-2-pyridin-3-ylacetate
CID 86324961
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)acetate
CID 104571398
ethyl 2-[2-bromo-4-(trifluoromethyl)phenyl]-2-cyanoacetate
CID 104571404

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate?
The IUPAC name of ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate (CID 104571409) is ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate?
The canonical SMILES for ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate is CCOC(=O)C(C#N)c1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate?
The InChIKey is BPPHKHLSCAWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4S/c1-2-20-11(17)10(7-16)8-3-5-9(6-4-8)21(18,19)12(13,14)15/h3-6,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate?
ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate has a molecular weight of 321.28 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-[4-(trifluoromethylsulfonyl)phenyl]acetate is sourced from PubChem (CID 104571409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).