3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid

C13H15F3O5S — CID 58645995

IUPAC3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid
SMILESCC(C)(C(O)CC(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O5S/c1-12(2,10(17)7-11(18)19)22(20,21)9-5-3-4-8(6-9)13(14,15)16/h3-6,10,17H,7H2,1-2H3,(H,18,19)
InChIKeyRGDJBPMCOWISDA-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.09
Rot. Bonds5

About 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid

3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid (PubChem CID 58645995) has the molecular formula C13H15F3O5S and a molecular weight of 340.32 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid
PubChem CID58645995
Molecular FormulaC13H15F3O5S
Molecular Weight340.32 g/mol
Exact Mass340.06
IUPAC Name3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid
SMILESCC(C)(C(O)CC(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H15F3O5S/c1-12(2,10(17)7-11(18)19)22(20,21)9-5-3-4-8(6-9)13(14,15)16/h3-6,10,17H,7H2,1-2H3,(H,18,19)
InChIKeyRGDJBPMCOWISDA-UHFFFAOYSA-N
XLogP2.09
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid?
The IUPAC name of 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid (CID 58645995) is 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid.
What is the SMILES notation for 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid?
The canonical SMILES for 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid is CC(C)(C(O)CC(=O)O)S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid?
The InChIKey is RGDJBPMCOWISDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O5S/c1-12(2,10(17)7-11(18)19)22(20,21)9-5-3-4-8(6-9)13(14,15)16/h3-6,10,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid?
3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid has a molecular weight of 340.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylpentanoic acid is sourced from PubChem (CID 58645995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).