2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride

C11H12ClNO3S — CID 84713676

IUPAC2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride
SMILESCN1Cc2ccc(CCS(=O)(=O)Cl)cc2C1=O
InChIInChI=1S/C11H12ClNO3S/c1-13-7-9-3-2-8(4-5-17(12,15)16)6-10(9)11(13)14/h2-3,6H,4-5,7H2,1H3
InChIKeyDJHLEXJCVUBXDQ-UHFFFAOYSA-N
MW273.74 g/mol
LogP1.38
Rot. Bonds3

About 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride

2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride (PubChem CID 84713676) has the molecular formula C11H12ClNO3S and a molecular weight of 273.74 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride
PubChem CID84713676
Molecular FormulaC11H12ClNO3S
Molecular Weight273.74 g/mol
Exact Mass273.02
IUPAC Name2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride
SMILESCN1Cc2ccc(CCS(=O)(=O)Cl)cc2C1=O
InChIInChI=1S/C11H12ClNO3S/c1-13-7-9-3-2-8(4-5-17(12,15)16)6-10(9)11(13)14/h2-3,6H,4-5,7H2,1H3
InChIKeyDJHLEXJCVUBXDQ-UHFFFAOYSA-N
XLogP1.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.74
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride?
The IUPAC name of 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride (CID 84713676) is 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride.
What is the SMILES notation for 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride?
The canonical SMILES for 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride is CN1Cc2ccc(CCS(=O)(=O)Cl)cc2C1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride?
The InChIKey is DJHLEXJCVUBXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3S/c1-13-7-9-3-2-8(4-5-17(12,15)16)6-10(9)11(13)14/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride?
2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride has a molecular weight of 273.74 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1H-isoindol-5-yl)ethanesulfonyl chloride is sourced from PubChem (CID 84713676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).