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

C16H19F3O5S — CID 118434455

IUPACmethyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
SMILESCCC1CCOC(C(=O)OC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3O5S/c1-3-11-7-8-24-15(10-11,14(20)23-2)25(21,22)13-6-4-5-12(9-13)16(17,18)19/h4-6,9,11H,3,7-8,10H2,1-2H3
InChIKeyGKCIACPMNUSZID-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.18
Rot. Bonds4

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

methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate (PubChem CID 118434455) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
PubChem CID118434455
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Namemethyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate
SMILESCCC1CCOC(C(=O)OC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H19F3O5S/c1-3-11-7-8-24-15(10-11,14(20)23-2)25(21,22)13-6-4-5-12(9-13)16(17,18)19/h4-6,9,11H,3,7-8,10H2,1-2H3
InChIKeyGKCIACPMNUSZID-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
The IUPAC name of methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate (CID 118434455) is methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate.
What is the SMILES notation for methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
The canonical SMILES for methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate is CCC1CCOC(C(=O)OC)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
The InChIKey is GKCIACPMNUSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-3-11-7-8-24-15(10-11,14(20)23-2)25(21,22)13-6-4-5-12(9-13)16(17,18)19/h4-6,9,11H,3,7-8,10H2,1-2H3.
What are the key properties of methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate?
methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate has a molecular weight of 380.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylate is sourced from PubChem (CID 118434455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).