(2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate

C17H14BrNO3S — CID 171353235

IUPAC(2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(CBr)cc3)c2n1
InChIInChI=1S/C17H14BrNO3S/c1-12-5-8-14-3-2-4-16(17(14)19-12)22-23(20,21)15-9-6-13(11-18)7-10-15/h2-10H,11H2,1H3
InChIKeyRKSYUIGBFVOPKX-UHFFFAOYSA-N
MW392.27 g/mol
LogP4.21
Rot. Bonds4

About (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate

(2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate (PubChem CID 171353235) has the molecular formula C17H14BrNO3S and a molecular weight of 392.27 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate
PubChem CID171353235
Molecular FormulaC17H14BrNO3S
Molecular Weight392.27 g/mol
Exact Mass390.99
IUPAC Name(2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(CBr)cc3)c2n1
InChIInChI=1S/C17H14BrNO3S/c1-12-5-8-14-3-2-4-16(17(14)19-12)22-23(20,21)15-9-6-13(11-18)7-10-15/h2-10H,11H2,1H3
InChIKeyRKSYUIGBFVOPKX-UHFFFAOYSA-N
XLogP4.21
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate (CID 171353235) is (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccc(CBr)cc3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate?
The InChIKey is RKSYUIGBFVOPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO3S/c1-12-5-8-14-3-2-4-16(17(14)19-12)22-23(20,21)15-9-6-13(11-18)7-10-15/h2-10H,11H2,1H3.
What are the key properties of (2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate?
(2-methylquinolin-8-yl) 4-(bromomethyl)benzenesulfonate has a molecular weight of 392.27 g/mol, XLogP of 4.21, 4 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-(bromomethyl)benzenesulfonate is sourced from PubChem (CID 171353235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).