(2-methylquinolin-8-yl) 2-bromobenzenesulfonate

C16H12BrNO3S — CID 31391550

IUPAC(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccccc3Br)c2n1
InChIInChI=1S/C16H12BrNO3S/c1-11-9-10-12-5-4-7-14(16(12)18-11)21-22(19,20)15-8-3-2-6-13(15)17/h2-10H,1H3
InChIKeyRRWDASINZCEBOJ-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.07
Rot. Bonds3

About (2-methylquinolin-8-yl) 2-bromobenzenesulfonate

(2-methylquinolin-8-yl) 2-bromobenzenesulfonate (PubChem CID 31391550) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
PubChem CID31391550
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccccc3Br)c2n1
InChIInChI=1S/C16H12BrNO3S/c1-11-9-10-12-5-4-7-14(16(12)18-11)21-22(19,20)15-8-3-2-6-13(15)17/h2-10H,1H3
InChIKeyRRWDASINZCEBOJ-UHFFFAOYSA-N
XLogP4.07
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-methylquinolin-8-yl) 2-bromobenzenesulfonate 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) 2-bromobenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 2-bromobenzenesulfonate (CID 31391550) is (2-methylquinolin-8-yl) 2-bromobenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2-bromobenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 2-bromobenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccccc3Br)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 2-bromobenzenesulfonate?
The InChIKey is RRWDASINZCEBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-11-9-10-12-5-4-7-14(16(12)18-11)21-22(19,20)15-8-3-2-6-13(15)17/h2-10H,1H3.
What are the key properties of (2-methylquinolin-8-yl) 2-bromobenzenesulfonate?
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate has a molecular weight of 378.25 g/mol, XLogP of 4.07, 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) 2-bromobenzenesulfonate is sourced from PubChem (CID 31391550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).