2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 24157
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: c12c(ccc(c1)S(=O)(=O)N)NCC2
• Canonical SMILES: NS(=O)(=O)c1ccc2c(c1)CCN2
• InChI: InChI=1S/C8H10N2O2S/c9-13(11,12)7-1-2-8-6(5-7)3-4-10-8/h1-2,5,10H,3-4H2,(H2,9,11,12)
• InChIKey: OUKHIWJLLBKKKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: 2,3-dihydro-1H-indole-5-sulfonamide
• Synonyms: indoline-5-sulfonamide; 2,3-Dihydro-1H-indole-5-sulfonic acid amide

Database IDs

• CAS Number: 52206-06-1; 52206-06-1
• MDL Number: MFCD07838440
• PubChem SID: 160987464
• PubChem CID: 8027252

CALCULATED PROPERTIES

• Acid pKa: 10.984863
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.09098147
• LogD (pH = 7.4): 0.091831036
• Log P: 0.09194322
• Molar Refractivity: 51.7193 cm^3
• Polarizability: 19.651972 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Partition Coefficient: -0.076
• Hydrophobicity(logP): 0.317

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%