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

• ChemBase ID: 117278
• Molecular Formular: C11H10ClNO4S
• Molecular Mass: 287.7194
• Monoisotopic Mass: 287.00190649
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCS(=O)(=O)Cl
• Canonical SMILES: O=C1N(CCCS(=O)(=O)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C11H10ClNO4S/c12-18(16,17)7-3-6-13-10(14)8-4-1-2-5-9(8)11(13)15/h1-2,4-5H,3,6-7H2
• InChIKey: RDXUBBUYWZAROQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propane-1-sulfonyl chloride
• IUPAC Traditional name: 3-(1,3-dioxoisoindol-2-yl)propane-1-sulfonyl chloride
• Synonyms: 3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-propanesulfonyl chloride; 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propane-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD09864157
• PubChem SID: 162102069
• PubChem CID: 15453270

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.76274586
• LogD (pH = 7.4): 0.76274586
• Log P: 0.76274586
• Molar Refractivity: 67.3349 cm^3
• Polarizability: 25.896715 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Partition Coefficient: 1.625
• Hydrophobicity(logP): 0.505

Product Information

• Purity: 95%; 95+%; 98%