8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid

C20H17F3O6S — CID 121444722

IUPAC8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
SMILESCC(O)(CCOC(=O)c1cccc2c1ccc1cccc(S(=O)(=O)O)c12)C(F)(F)F
InChIInChI=1S/C20H17F3O6S/c1-19(25,20(21,22)23)10-11-29-18(24)15-6-3-5-14-13(15)9-8-12-4-2-7-16(17(12)14)30(26,27)28/h2-9,25H,10-11H2,1H3,(H,26,27,28)
InChIKeyBFNQHTYHUJKYGZ-UHFFFAOYSA-N
MW442.41 g/mol
LogP4.10
Rot. Bonds5

About 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid

8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid (PubChem CID 121444722) has the molecular formula C20H17F3O6S and a molecular weight of 442.41 g/mol. Its IUPAC name is 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid.

Molecular Properties

Compound Name8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
PubChem CID121444722
Molecular FormulaC20H17F3O6S
Molecular Weight442.41 g/mol
Exact Mass442.07
IUPAC Name8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid
SMILESCC(O)(CCOC(=O)c1cccc2c1ccc1cccc(S(=O)(=O)O)c12)C(F)(F)F
InChIInChI=1S/C20H17F3O6S/c1-19(25,20(21,22)23)10-11-29-18(24)15-6-3-5-14-13(15)9-8-12-4-2-7-16(17(12)14)30(26,27)28/h2-9,25H,10-11H2,1H3,(H,26,27,28)
InChIKeyBFNQHTYHUJKYGZ-UHFFFAOYSA-N
XLogP4.10
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
The IUPAC name of 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid (CID 121444722) is 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid.
What is the SMILES notation for 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
The canonical SMILES for 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid is CC(O)(CCOC(=O)c1cccc2c1ccc1cccc(S(=O)(=O)O)c12)C(F)(F)F.
What is the InChIKey of 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
The InChIKey is BFNQHTYHUJKYGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O6S/c1-19(25,20(21,22)23)10-11-29-18(24)15-6-3-5-14-13(15)9-8-12-4-2-7-16(17(12)14)30(26,27)28/h2-9,25H,10-11H2,1H3,(H,26,27,28).
What are the key properties of 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid?
8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid has a molecular weight of 442.41 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4,4-trifluoro-3-hydroxy-3-methylbutoxy)carbonylphenanthrene-4-sulfonic acid is sourced from PubChem (CID 121444722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).