(2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate

C19H17NO4S — CID 9101237

IUPAC(2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate
SMILESCc1ccc2cccc(OC(=O)c3cccc(CS(C)(=O)=O)c3)c2n1
InChIInChI=1S/C19H17NO4S/c1-13-9-10-15-6-4-8-17(18(15)20-13)24-19(21)16-7-3-5-14(11-16)12-25(2,22)23/h3-11H,12H2,1-2H3
InChIKeyAYVFLKIHMXSQMJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.31
Rot. Bonds4

About (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate

(2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate (PubChem CID 9101237) has the molecular formula C19H17NO4S and a molecular weight of 355.42 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate
PubChem CID9101237
Molecular FormulaC19H17NO4S
Molecular Weight355.42 g/mol
Exact Mass355.09
IUPAC Name(2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate
SMILESCc1ccc2cccc(OC(=O)c3cccc(CS(C)(=O)=O)c3)c2n1
InChIInChI=1S/C19H17NO4S/c1-13-9-10-15-6-4-8-17(18(15)20-13)24-19(21)16-7-3-5-14(11-16)12-25(2,22)23/h3-11H,12H2,1-2H3
InChIKeyAYVFLKIHMXSQMJ-UHFFFAOYSA-N
XLogP3.31
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate?
The IUPAC name of (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate (CID 9101237) is (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate.
What is the SMILES notation for (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate?
The canonical SMILES for (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate is Cc1ccc2cccc(OC(=O)c3cccc(CS(C)(=O)=O)c3)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate?
The InChIKey is AYVFLKIHMXSQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S/c1-13-9-10-15-6-4-8-17(18(15)20-13)24-19(21)16-7-3-5-14(11-16)12-25(2,22)23/h3-11H,12H2,1-2H3.
What are the key properties of (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate?
(2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate has a molecular weight of 355.42 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) 3-(methylsulfonylmethyl)benzoate is sourced from PubChem (CID 9101237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).