(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate

C17H11F4NO3S — CID 52746582

IUPAC(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2n1
InChIInChI=1S/C17H11F4NO3S/c1-10-5-6-11-3-2-4-15(16(11)22-10)25-26(23,24)12-7-8-14(18)13(9-12)17(19,20)21/h2-9H,1H3
InChIKeyILGOAJOJJJSERL-UHFFFAOYSA-N
MW385.34 g/mol
LogP4.47
Rot. Bonds3

About (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate

(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate (PubChem CID 52746582) has the molecular formula C17H11F4NO3S and a molecular weight of 385.34 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
PubChem CID52746582
Molecular FormulaC17H11F4NO3S
Molecular Weight385.34 g/mol
Exact Mass385.04
IUPAC Name(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2n1
InChIInChI=1S/C17H11F4NO3S/c1-10-5-6-11-3-2-4-15(16(11)22-10)25-26(23,24)12-7-8-14(18)13(9-12)17(19,20)21/h2-9H,1H3
InChIKeyILGOAJOJJJSERL-UHFFFAOYSA-N
XLogP4.47
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.47
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 (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate (CID 52746582) is (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
The InChIKey is ILGOAJOJJJSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F4NO3S/c1-10-5-6-11-3-2-4-15(16(11)22-10)25-26(23,24)12-7-8-14(18)13(9-12)17(19,20)21/h2-9H,1H3.
What are the key properties of (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate?
(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate has a molecular weight of 385.34 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 52746582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).