(3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate

C19H16F3NO3S — CID 20816530

IUPAC(3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc3cccnc23)c1
InChIInChI=1S/C19H16F3NO3S/c20-19(21,22)10-4-12-27(24,25)26-16-8-1-6-15(13-16)17-9-2-5-14-7-3-11-23-18(14)17/h1-3,5-9,11,13H,4,10,12H2
InChIKeyVPDROPFYAGAXTQ-UHFFFAOYSA-N
MW395.40 g/mol
LogP4.95
Rot. Bonds6

About (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate

(3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate (PubChem CID 20816530) has the molecular formula C19H16F3NO3S and a molecular weight of 395.40 g/mol. Its IUPAC name is (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate.

Molecular Properties

Compound Name(3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate
PubChem CID20816530
Molecular FormulaC19H16F3NO3S
Molecular Weight395.40 g/mol
Exact Mass395.08
IUPAC Name(3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate
SMILESO=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc3cccnc23)c1
InChIInChI=1S/C19H16F3NO3S/c20-19(21,22)10-4-12-27(24,25)26-16-8-1-6-15(13-16)17-9-2-5-14-7-3-11-23-18(14)17/h1-3,5-9,11,13H,4,10,12H2
InChIKeyVPDROPFYAGAXTQ-UHFFFAOYSA-N
XLogP4.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate?
The IUPAC name of (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate (CID 20816530) is (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate.
What is the SMILES notation for (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate?
The canonical SMILES for (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate is O=S(=O)(CCCC(F)(F)F)Oc1cccc(-c2cccc3cccnc23)c1.
What is the InChIKey of (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate?
The InChIKey is VPDROPFYAGAXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3S/c20-19(21,22)10-4-12-27(24,25)26-16-8-1-6-15(13-16)17-9-2-5-14-7-3-11-23-18(14)17/h1-3,5-9,11,13H,4,10,12H2.
What are the key properties of (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate?
(3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate has a molecular weight of 395.40 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-quinolin-8-ylphenyl) 4,4,4-trifluorobutane-1-sulfonate is sourced from PubChem (CID 20816530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).