(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate

C20H16N2O3S — CID 52565528

IUPAC(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(C)c4ncccc34)c2n1
InChIInChI=1S/C20H16N2O3S/c1-13-8-11-18(16-6-4-12-21-19(13)16)26(23,24)25-17-7-3-5-15-10-9-14(2)22-20(15)17/h3-12H,1-2H3
InChIKeyJEHMUPGNYSXBIM-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.17
Rot. Bonds3

About (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate

(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate (PubChem CID 52565528) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
PubChem CID52565528
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccc(C)c4ncccc34)c2n1
InChIInChI=1S/C20H16N2O3S/c1-13-8-11-18(16-6-4-12-21-19(13)16)26(23,24)25-17-7-3-5-15-10-9-14(2)22-20(15)17/h3-12H,1-2H3
InChIKeyJEHMUPGNYSXBIM-UHFFFAOYSA-N
XLogP4.17
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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) 5-iodo-2-methylbenzenesulfonate
CID 21240209
(2-methylquinolin-8-yl) 2-fluorobenzenesulfonate
CID 31391529
(3-methoxyphenyl) 8-methylquinoline-5-sulfonate
CID 46556074
(2-methylquinolin-8-yl) pyridine-3-sulfonate
CID 60548894
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
quinolin-8-yl 2-methyl-4-nitrobenzenesulfonate
CID 37476858
(2-chloro-4-nitrophenyl) 8-methylquinoline-5-sulfonate
CID 52565310
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
(4-cyano-2-ethoxyphenyl) 8-methylquinoline-5-sulfonate
CID 55559355

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate (CID 52565528) is (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccc(C)c4ncccc34)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate?
The InChIKey is JEHMUPGNYSXBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-13-8-11-18(16-6-4-12-21-19(13)16)26(23,24)25-17-7-3-5-15-10-9-14(2)22-20(15)17/h3-12H,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate?
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate has a molecular weight of 364.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate is sourced from PubChem (CID 52565528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).