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

C17H15NO3S — CID 2280505

IUPAC(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccccc3C)c2n1
InChIInChI=1S/C17H15NO3S/c1-12-6-3-4-9-16(12)22(19,20)21-15-8-5-7-14-11-10-13(2)18-17(14)15/h3-11H,1-2H3
InChIKeyRUYYRHMDMMXYHV-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.62
Rot. Bonds3

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

(2-methylquinolin-8-yl) 2-methylbenzenesulfonate (PubChem CID 2280505) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 2-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
PubChem CID2280505
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(2-methylquinolin-8-yl) 2-methylbenzenesulfonate
SMILESCc1ccc2cccc(OS(=O)(=O)c3ccccc3C)c2n1
InChIInChI=1S/C17H15NO3S/c1-12-6-3-4-9-16(12)22(19,20)21-15-8-5-7-14-11-10-13(2)18-17(14)15/h3-11H,1-2H3
InChIKeyRUYYRHMDMMXYHV-UHFFFAOYSA-N
XLogP3.62
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 2-methylbenzenesulfonate?
The IUPAC name of (2-methylquinolin-8-yl) 2-methylbenzenesulfonate (CID 2280505) is (2-methylquinolin-8-yl) 2-methylbenzenesulfonate.
What is the SMILES notation for (2-methylquinolin-8-yl) 2-methylbenzenesulfonate?
The canonical SMILES for (2-methylquinolin-8-yl) 2-methylbenzenesulfonate is Cc1ccc2cccc(OS(=O)(=O)c3ccccc3C)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 2-methylbenzenesulfonate?
The InChIKey is RUYYRHMDMMXYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-6-3-4-9-16(12)22(19,20)21-15-8-5-7-14-11-10-13(2)18-17(14)15/h3-11H,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 2-methylbenzenesulfonate?
(2-methylquinolin-8-yl) 2-methylbenzenesulfonate has a molecular weight of 313.38 g/mol, XLogP of 3.62, 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-methylbenzenesulfonate is sourced from PubChem (CID 2280505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).