sodium 1-acetyl-2,3-dihydro-1H-indole-2-sulfonate

• ChemBase ID: 121536
• Molecular Formular: C10H10NNaO4S
• Molecular Mass: 263.24547
• Monoisotopic Mass: 263.02282309
• SMILES: N1(C(S(=O)(=O)[O-])Cc2c1cccc2)C(=O)C.[Na+]
• Canonical SMILES: CC(=O)N1c2ccccc2CC1S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C10H11NO4S.Na/c1-7(12)11-9-5-3-2-4-8(9)6-10(11)16(13,14)15;/h2-5,10H,6H2,1H3,(H,13,14,15);/q;+1/p-1
• InChIKey: LKAZCMFZYBOAGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-acetyl-2,3-dihydro-1H-indole-2-sulfonate
• IUPAC Traditional name: sodium 1-acetyl-2,3-dihydroindole-2-sulfonate
• Synonyms: sodium 1-acetylindoline-2-sulfonate; 1-Acetyl-2,3-dihydro-1H-indole-2-sulfonic Acid Sodium Salt

Database IDs

• CAS Number: 26807-69-2
• PubChem SID: 162215889
• PubChem CID: 2727699

CALCULATED PROPERTIES

• Acid pKa: -1.1663789
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0685143
• LogD (pH = 7.4): -2.0685363
• Log P: 0.3078623
• Molar Refractivity: 56.1001 cm^3
• Polarizability: 22.754509 Å^3
• Polar Surface Area: 77.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: >300°C

Product Information

• Salt Data: Na+