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

C16H19F3O5S — CID 118434457

IUPAC4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
SMILESCCC1CCOC(C(=O)O)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1C
InChIInChI=1S/C16H19F3O5S/c1-3-11-7-8-24-15(10(11)2,14(20)21)25(22,23)13-6-4-5-12(9-13)16(17,18)19/h4-6,9-11H,3,7-8H2,1-2H3,(H,20,21)
InChIKeyAPGHXQVDKOYXEL-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.34
Rot. Bonds4

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

4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid (PubChem CID 118434457) has the molecular formula C16H19F3O5S and a molecular weight of 380.38 g/mol. Its IUPAC name is 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
PubChem CID118434457
Molecular FormulaC16H19F3O5S
Molecular Weight380.38 g/mol
Exact Mass380.09
IUPAC Name4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
SMILESCCC1CCOC(C(=O)O)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1C
InChIInChI=1S/C16H19F3O5S/c1-3-11-7-8-24-15(10(11)2,14(20)21)25(22,23)13-6-4-5-12(9-13)16(17,18)19/h4-6,9-11H,3,7-8H2,1-2H3,(H,20,21)
InChIKeyAPGHXQVDKOYXEL-UHFFFAOYSA-N
XLogP3.34
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The IUPAC name of 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid (CID 118434457) is 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The canonical SMILES for 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid is CCC1CCOC(C(=O)O)(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1C.
What is the InChIKey of 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The InChIKey is APGHXQVDKOYXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5S/c1-3-11-7-8-24-15(10(11)2,14(20)21)25(22,23)13-6-4-5-12(9-13)16(17,18)19/h4-6,9-11H,3,7-8H2,1-2H3,(H,20,21).
What are the key properties of 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid is sourced from PubChem (CID 118434457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).