1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonyl chloride

• ChemBase ID: 257483
• Molecular Formular: C8H4ClNO4S
• Molecular Mass: 245.63966
• Monoisotopic Mass: 244.95495629
• SMILES: S(=O)(=O)(c1cc2C(=O)NC(=O)c2cc1)Cl
• Canonical SMILES: O=C1NC(=O)c2c1cc(cc2)S(=O)(=O)Cl
• InChI: InChI=1S/C8H4ClNO4S/c9-15(13,14)4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)
• InChIKey: SUEUJJPJLQOTBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonyl chloride
• IUPAC Traditional name: 1,3-dioxo-2H-isoindole-5-sulfonyl chloride
• Synonyms: 1,3-dioxo-2,3-dihydro-1H-isoindole-5-sulfonyl chloride

Database IDs

• MDL Number: MFCD12068351
• PubChem SID: 164313393
• PubChem CID: 15315536

CALCULATED PROPERTIES

• Acid pKa: 8.062264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6385037
• LogD (pH = 7.4): 0.55523664
• Log P: 0.63972604
• Molar Refractivity: 53.509 cm^3
• Polarizability: 20.428492 Å^3
• Polar Surface Area: 80.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): -0.824

Product Information

• Purity: 95%