ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate

C16H15F6NO4S — CID 58591912

IUPACethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate
SMILESCCOC(=O)C(C)(C#N)CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F6NO4S/c1-3-27-13(24)14(2,9-23)4-5-28(25,26)12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h6-8H,3-5H2,1-2H3
InChIKeyDTMCZDIZRTYELP-UHFFFAOYSA-N
MW431.35 g/mol
LogP3.98
Rot. Bonds6

About ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate

ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate (PubChem CID 58591912) has the molecular formula C16H15F6NO4S and a molecular weight of 431.35 g/mol. Its IUPAC name is ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate
PubChem CID58591912
Molecular FormulaC16H15F6NO4S
Molecular Weight431.35 g/mol
Exact Mass431.06
IUPAC Nameethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate
SMILESCCOC(=O)C(C)(C#N)CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H15F6NO4S/c1-3-27-13(24)14(2,9-23)4-5-28(25,26)12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h6-8H,3-5H2,1-2H3
InChIKeyDTMCZDIZRTYELP-UHFFFAOYSA-N
XLogP3.98
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate?
The IUPAC name of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate (CID 58591912) is ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate.
What is the SMILES notation for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate?
The canonical SMILES for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate is CCOC(=O)C(C)(C#N)CCS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate?
The InChIKey is DTMCZDIZRTYELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F6NO4S/c1-3-27-13(24)14(2,9-23)4-5-28(25,26)12-7-10(15(17,18)19)6-11(8-12)16(20,21)22/h6-8H,3-5H2,1-2H3.
What are the key properties of ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate?
ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate has a molecular weight of 431.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-2-cyano-2-methylbutanoate is sourced from PubChem (CID 58591912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).