3-tert-butylsulfonylquinoline

C13H15NO2S — CID 59614790

IUPAC3-tert-butylsulfonylquinoline
SMILESCC(C)(C)S(=O)(=O)c1cnc2ccccc2c1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)17(15,16)11-8-10-6-4-5-7-12(10)14-9-11/h4-9H,1-3H3
InChIKeyFEYRTZNMLDGWHT-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.81
Rot. Bonds1

About 3-tert-butylsulfonylquinoline

3-tert-butylsulfonylquinoline (PubChem CID 59614790) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-tert-butylsulfonylquinoline.

Molecular Properties

Compound Name3-tert-butylsulfonylquinoline
PubChem CID59614790
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name3-tert-butylsulfonylquinoline
SMILESCC(C)(C)S(=O)(=O)c1cnc2ccccc2c1
InChIInChI=1S/C13H15NO2S/c1-13(2,3)17(15,16)11-8-10-6-4-5-7-12(10)14-9-11/h4-9H,1-3H3
InChIKeyFEYRTZNMLDGWHT-UHFFFAOYSA-N
XLogP2.81
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonylquinoline?
The IUPAC name of 3-tert-butylsulfonylquinoline (CID 59614790) is 3-tert-butylsulfonylquinoline.
What is the SMILES notation for 3-tert-butylsulfonylquinoline?
The canonical SMILES for 3-tert-butylsulfonylquinoline is CC(C)(C)S(=O)(=O)c1cnc2ccccc2c1.
What is the InChIKey of 3-tert-butylsulfonylquinoline?
The InChIKey is FEYRTZNMLDGWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)17(15,16)11-8-10-6-4-5-7-12(10)14-9-11/h4-9H,1-3H3.
What are the key properties of 3-tert-butylsulfonylquinoline?
3-tert-butylsulfonylquinoline has a molecular weight of 249.34 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonylquinoline is sourced from PubChem (CID 59614790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).