4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid

C13H13F3O5S — CID 58198668

IUPAC4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)9-1-3-10(4-2-9)22(19,20)12(11(17)18)5-7-21-8-6-12/h1-4H,5-8H2,(H,17,18)
InChIKeyQILNKXVBBZFUEF-UHFFFAOYSA-N
MW338.30 g/mol
LogP2.11
Rot. Bonds3

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

4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid (PubChem CID 58198668) has the molecular formula C13H13F3O5S and a molecular weight of 338.30 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid
PubChem CID58198668
Molecular FormulaC13H13F3O5S
Molecular Weight338.30 g/mol
Exact Mass338.04
IUPAC Name4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCOCC1
InChIInChI=1S/C13H13F3O5S/c14-13(15,16)9-1-3-10(4-2-9)22(19,20)12(11(17)18)5-7-21-8-6-12/h1-4H,5-8H2,(H,17,18)
InChIKeyQILNKXVBBZFUEF-UHFFFAOYSA-N
XLogP2.11
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid (CID 58198668) is 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCOCC1.
What is the InChIKey of 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid?
The InChIKey is QILNKXVBBZFUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O5S/c14-13(15,16)9-1-3-10(4-2-9)22(19,20)12(11(17)18)5-7-21-8-6-12/h1-4H,5-8H2,(H,17,18).
What are the key properties of 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid?
4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid has a molecular weight of 338.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)phenyl]sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 58198668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).