3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

C20H14F6O6S — CID 121444691

IUPAC3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc3ccccc3cc2c1
InChIInChI=1S/C20H14F6O6S/c21-19(22,23)18(28,20(24,25)26)5-6-32-17(27)14-8-13-7-11-3-1-2-4-12(11)9-15(13)16(10-14)33(29,30)31/h1-4,7-10,28H,5-6H2,(H,29,30,31)
InChIKeyRDKPYNMBIHLIOM-UHFFFAOYSA-N
MW496.38 g/mol
LogP4.64
Rot. Bonds5

About 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (PubChem CID 121444691) has the molecular formula C20H14F6O6S and a molecular weight of 496.38 g/mol. Its IUPAC name is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.

Molecular Properties

Compound Name3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
PubChem CID121444691
Molecular FormulaC20H14F6O6S
Molecular Weight496.38 g/mol
Exact Mass496.04
IUPAC Name3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
SMILESO=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc3ccccc3cc2c1
InChIInChI=1S/C20H14F6O6S/c21-19(22,23)18(28,20(24,25)26)5-6-32-17(27)14-8-13-7-11-3-1-2-4-12(11)9-15(13)16(10-14)33(29,30)31/h1-4,7-10,28H,5-6H2,(H,29,30,31)
InChIKeyRDKPYNMBIHLIOM-UHFFFAOYSA-N
XLogP4.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The IUPAC name of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (CID 121444691) is 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.
What is the SMILES notation for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The canonical SMILES for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is O=C(OCCC(O)(C(F)(F)F)C(F)(F)F)c1cc(S(=O)(=O)O)c2cc3ccccc3cc2c1.
What is the InChIKey of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The InChIKey is RDKPYNMBIHLIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6O6S/c21-19(22,23)18(28,20(24,25)26)5-6-32-17(27)14-8-13-7-11-3-1-2-4-12(11)9-15(13)16(10-14)33(29,30)31/h1-4,7-10,28H,5-6H2,(H,29,30,31).
What are the key properties of 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid has a molecular weight of 496.38 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is sourced from PubChem (CID 121444691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).