(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate

C16H12FNO3S — CID 31391529

IUPAC(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C16H12FNO3S/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
InChIKeyYELXFEOVFKGDFF-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.45
Rot. Bonds3

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

(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate (PubChem CID 31391529) has the molecular formula C16H12FNO3S and a molecular weight of 317.34 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
PubChem CID31391529
Molecular FormulaC16H12FNO3S
Molecular Weight317.34 g/mol
Exact Mass317.05
IUPAC Name(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccccc3F)c2n1
InChIInChI=1S/C16H12FNO3S/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
InChIKeyYELXFEOVFKGDFF-UHFFFAOYSA-N
XLogP3.45
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.45
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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Related Compounds

(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
CID 2280505
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
CID 21240209
(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746582
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
CID 52567644
(2-methylquinolin-8-yl) pyridine-3-sulfonate
CID 60548894
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
2-fluoro-6-(2-methylquinolin-8-yl)oxyaniline
CID 60789943
8-[2-[2-(2-fluorophenoxy)ethoxy]ethoxy]-2-methylquinoline
CID 2184547

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate (CID 31391529) is (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccccc3F)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 2-fluorobenzenesulfonate?
The InChIKey is YELXFEOVFKGDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3S/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-fluorobenzenesulfonate?
(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate has a molecular weight of 317.34 g/mol, XLogP of 3.45, 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-fluorobenzenesulfonate is sourced from PubChem (CID 31391529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).