(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methanesulfonyl chloride

• ChemBase ID: 235808
• Molecular Formular: C9H6ClNO4S
• Molecular Mass: 259.66624
• Monoisotopic Mass: 258.97060636
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CS(=O)(=O)Cl
• Canonical SMILES: O=C1N(CS(=O)(=O)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C9H6ClNO4S/c10-16(14,15)5-11-8(12)6-3-1-2-4-7(6)9(11)13/h1-4H,5H2
• InChIKey: QUOUYGNYUWEZGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methanesulfonyl chloride
• IUPAC Traditional name: (1,3-dioxoisoindol-2-yl)methanesulfonyl chloride
• Synonyms: (1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methanesulfonyl chloride

Database IDs

• MDL Number: MFCD22196455
• PubChem SID: 164291718
• PubChem CID: 21315191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6594771
• LogD (pH = 7.4): 0.6594771
• Log P: 0.6594771
• Molar Refractivity: 57.7134 cm^3
• Polarizability: 22.272776 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0010

Product Information

• Purity: 95%