2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonamide

• ChemBase ID: 58715
• Molecular Formular: C10H10N2O4S
• Molecular Mass: 254.2624
• Monoisotopic Mass: 254.03612781
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)N
• Canonical SMILES: O=C1N(CCS(=O)(=O)N)C(=O)c2c1cccc2
• InChI: InChI=1S/C10H10N2O4S/c11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2,(H2,11,15,16)
• InChIKey: XHVSGSRXJIQTLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonamide
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethanesulfonamide
• Synonyms: 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-ethanesulfonamide; 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonamide

Database IDs

• MDL Number: MFCD00434121
• PubChem SID: 162063478
• PubChem CID: 96092

CALCULATED PROPERTIES

• Acid pKa: 11.201051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6374869
• LogD (pH = 7.4): -0.63754696
• Log P: -0.63748616
• Molar Refractivity: 60.4332 cm^3
• Polarizability: 23.274326 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.113

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%