2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

C15H13NO3S — CID 11087419

IUPAC2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C15H13NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyKXJAWOFXMSYLMB-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.34
Rot. Bonds2

About 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one

2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (PubChem CID 11087419) has the molecular formula C15H13NO3S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
PubChem CID11087419
Molecular FormulaC15H13NO3S
Molecular Weight287.34 g/mol
Exact Mass287.06
IUPAC Name2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C15H13NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3
InChIKeyKXJAWOFXMSYLMB-UHFFFAOYSA-N
XLogP2.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one (CID 11087419) is 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is Cc1ccc(S(=O)(=O)N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
The InChIKey is KXJAWOFXMSYLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3S/c1-11-6-8-13(9-7-11)20(18,19)16-10-12-4-2-3-5-14(12)15(16)17/h2-9H,10H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one?
2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one has a molecular weight of 287.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 11087419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).