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

C20H14F6O7S — CID 121444720

IUPAC6-hydroxy-3-[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)c2cc3ccc(O)cc3cc2c1
InChIInChI=1S/C20H14F6O7S/c21-19(22,23)18(29,20(24,25)26)3-4-33-17(28)13-6-12-5-11-7-14(27)2-1-10(11)8-15(12)16(9-13)34(30,31)32/h1-2,5-9,27,29H,3-4H2,(H,30,31,32)
InChIKeyNUCNMNMAMRABRA-UHFFFAOYSA-N
MW512.38 g/mol
LogP4.35
Rot. Bonds5

About 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid

6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (PubChem CID 121444720) has the molecular formula C20H14F6O7S and a molecular weight of 512.38 g/mol. Its IUPAC name is 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.

Molecular Properties

Compound Name6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid
PubChem CID121444720
Molecular FormulaC20H14F6O7S
Molecular Weight512.38 g/mol
Exact Mass512.04
IUPAC Name6-hydroxy-3-[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)c2cc3ccc(O)cc3cc2c1
InChIInChI=1S/C20H14F6O7S/c21-19(22,23)18(29,20(24,25)26)3-4-33-17(28)13-6-12-5-11-7-14(27)2-1-10(11)8-15(12)16(9-13)34(30,31)32/h1-2,5-9,27,29H,3-4H2,(H,30,31,32)
InChIKeyNUCNMNMAMRABRA-UHFFFAOYSA-N
XLogP4.35
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.38
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The IUPAC name of 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid (CID 121444720) is 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid.
What is the SMILES notation for 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The canonical SMILES for 6-hydroxy-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)c2cc3ccc(O)cc3cc2c1.
What is the InChIKey of 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
The InChIKey is NUCNMNMAMRABRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6O7S/c21-19(22,23)18(29,20(24,25)26)3-4-33-17(28)13-6-12-5-11-7-14(27)2-1-10(11)8-15(12)16(9-13)34(30,31)32/h1-2,5-9,27,29H,3-4H2,(H,30,31,32).
What are the key properties of 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid?
6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid has a molecular weight of 512.38 g/mol, XLogP of 4.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]carbonylanthracene-1-sulfonic acid is sourced from PubChem (CID 121444720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).