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

C15H17F3O5S — CID 118434322

IUPAC4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1
InChIInChI=1S/C15H17F3O5S/c1-2-14(6-7-23-12(9-14)13(19)20)24(21,22)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,20)
InChIKeyGGZMQAKZCKHGOQ-UHFFFAOYSA-N
MW366.36 g/mol
LogP2.89
Rot. Bonds4

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

4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid (PubChem CID 118434322) has the molecular formula C15H17F3O5S and a molecular weight of 366.36 g/mol. Its IUPAC name is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
PubChem CID118434322
Molecular FormulaC15H17F3O5S
Molecular Weight366.36 g/mol
Exact Mass366.07
IUPAC Name4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid
SMILESCCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1
InChIInChI=1S/C15H17F3O5S/c1-2-14(6-7-23-12(9-14)13(19)20)24(21,22)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,20)
InChIKeyGGZMQAKZCKHGOQ-UHFFFAOYSA-N
XLogP2.89
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The IUPAC name of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid (CID 118434322) is 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The canonical SMILES for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid is CCC1(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCOC(C(=O)O)C1.
What is the InChIKey of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
The InChIKey is GGZMQAKZCKHGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O5S/c1-2-14(6-7-23-12(9-14)13(19)20)24(21,22)11-5-3-4-10(8-11)15(16,17)18/h3-5,8,12H,2,6-7,9H2,1H3,(H,19,20).
What are the key properties of 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid?
4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxane-2-carboxylic acid is sourced from PubChem (CID 118434322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).