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

• ChemBase ID: 177814
• Molecular Formular: C8H8NNaO3S
• Molecular Mass: 221.20879
• Monoisotopic Mass: 221.0122584
• SMILES: c1cccc2c1CC(N2)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)C1Cc2c(N1)cccc2.[Na+]
• InChI: InChI=1S/C8H9NO3S.Na/c10-13(11,12)8-5-6-3-1-2-4-7(6)9-8;/h1-4,8-9H,5H2,(H,10,11,12);/q;+1/p-1
• InChIKey: LHNPRQKIWHMSOA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3-dihydro-1H-indole-2-sulfonate
• IUPAC Traditional name: sodium 2,3-dihydro-1H-indole-2-sulfonate
• Synonyms: 2,3-Dihydro-1H-indole-2-sulfonic Acid Sodium Salt; 2-Indolinesulfonic Acid Sodium Salt; Sodium Indoline-2-sulfonate

Database IDs

• CAS Number: 26807-68-1
• PubChem SID: 164233724
• PubChem CID: 23672671

CALCULATED PROPERTIES

• Acid pKa: -0.97841054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6975198
• LogD (pH = 7.4): -1.6975346
• Log P: -0.32591537
• Molar Refractivity: 48.315 cm^3
• Polarizability: 18.984617 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: White Solid
• Melting Point: 142-145°C