6-methylsulfonyl-2H-isoquinolin-1-one

C10H9NO3S — CID 42609186

IUPAC6-methylsulfonyl-2H-isoquinolin-1-one
SMILESCS(=O)(=O)c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C10H9NO3S/c1-15(13,14)8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKeyJARSKALKFYXRPT-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.93
Rot. Bonds1

About 6-methylsulfonyl-2H-isoquinolin-1-one

6-methylsulfonyl-2H-isoquinolin-1-one (PubChem CID 42609186) has the molecular formula C10H9NO3S and a molecular weight of 223.25 g/mol. Its IUPAC name is 6-methylsulfonyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-methylsulfonyl-2H-isoquinolin-1-one
PubChem CID42609186
Molecular FormulaC10H9NO3S
Molecular Weight223.25 g/mol
Exact Mass223.03
IUPAC Name6-methylsulfonyl-2H-isoquinolin-1-one
SMILESCS(=O)(=O)c1ccc2c(=O)[nH]ccc2c1
InChIInChI=1S/C10H9NO3S/c1-15(13,14)8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12)
InChIKeyJARSKALKFYXRPT-UHFFFAOYSA-N
XLogP0.93
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-2H-isoquinolin-1-one?
The IUPAC name of 6-methylsulfonyl-2H-isoquinolin-1-one (CID 42609186) is 6-methylsulfonyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-methylsulfonyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-methylsulfonyl-2H-isoquinolin-1-one is CS(=O)(=O)c1ccc2c(=O)[nH]ccc2c1.
What is the InChIKey of 6-methylsulfonyl-2H-isoquinolin-1-one?
The InChIKey is JARSKALKFYXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3S/c1-15(13,14)8-2-3-9-7(6-8)4-5-11-10(9)12/h2-6H,1H3,(H,11,12).
What are the key properties of 6-methylsulfonyl-2H-isoquinolin-1-one?
6-methylsulfonyl-2H-isoquinolin-1-one has a molecular weight of 223.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-2H-isoquinolin-1-one is sourced from PubChem (CID 42609186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).