ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate

C16H19F3O5S — CID 118434385

IUPACethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
SMILESCCOC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H19F3O5S/c1-3-23-14(20)13-10-15(2,7-8-24-13)25(21,22)12-6-4-5-11(9-12)16(17,18)19/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyIWYSZBVWRMXDSC-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.98
Rot. Bonds4

About ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate

ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate (PubChem CID 118434385) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
PubChem CID118434385
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Nameethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
SMILESCCOC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C16H19F3O5S/c1-3-23-14(20)13-10-15(2,7-8-24-13)25(21,22)12-6-4-5-11(9-12)16(17,18)19/h4-6,9,13H,3,7-8,10H2,1-2H3
InChIKeyIWYSZBVWRMXDSC-UHFFFAOYSA-N
XLogP2.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
The IUPAC name of ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate (CID 118434385) is ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate is CCOC(=O)C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
The InChIKey is IWYSZBVWRMXDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-3-23-14(20)13-10-15(2,7-8-24-13)25(21,22)12-6-4-5-11(9-12)16(17,18)19/h4-6,9,13H,3,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate is sourced from PubChem (CID 118434385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).