(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate

C17H14INO3S — CID 21240209

IUPAC(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cc(I)ccc3C)c2n1
InChIInChI=1S/C17H14INO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3
InChIKeyGRHDYGWMQOGPEP-UHFFFAOYSA-N
MW439.27 g/mol
LogP4.22
Rot. Bonds3

About (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate

(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate (PubChem CID 21240209) has the molecular formula C17H14INO3S and a molecular weight of 439.27 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
PubChem CID21240209
Molecular FormulaC17H14INO3S
Molecular Weight439.27 g/mol
Exact Mass438.97
IUPAC Name(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3cc(I)ccc3C)c2n1
InChIInChI=1S/C17H14INO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3
InChIKeyGRHDYGWMQOGPEP-UHFFFAOYSA-N
XLogP4.22
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.27
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-fluorobenzenesulfonate
CID 31391529
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-methylquinolin-8-yl) 3-fluoro-4-methylbenzenesulfonate
CID 39621410
(2-methylquinolin-8-yl) 8-methylquinoline-5-sulfonate
CID 52565528
(2-methylquinolin-8-yl) 2,3-dimethyl-5-nitrobenzenesulfonate
CID 26528996
5-iodo-2-(2-methylquinolin-8-yl)oxyaniline
CID 66081361
(2-methylquinolin-8-yl) 5-bromo-2-ethoxybenzenesulfonate
CID 91669650
(2-methylquinolin-8-yl) 4-chloro-2-nitrobenzenesulfonate
CID 52567644
(2-methylquinolin-8-yl) pyridine-3-sulfonate
CID 60548894
(2-methylquinolin-8-yl) 3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-sulfonate
CID 60620724
(2-methylquinolin-8-yl) 4-fluoro-3-(trifluoromethyl)benzenesulfonate
CID 52746582

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate (CID 21240209) is (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3cc(I)ccc3C)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate?
The InChIKey is GRHDYGWMQOGPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO3S/c1-11-6-9-14(18)10-16(11)23(20,21)22-15-5-3-4-13-8-7-12(2)19-17(13)15/h3-10H,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate?
(2-methylquinolin-8-yl) 5-iodo-2-methylbenzenesulfonate has a molecular weight of 439.27 g/mol, XLogP of 4.22, 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) 5-iodo-2-methylbenzenesulfonate is sourced from PubChem (CID 21240209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).