potassium 2,3,3-trimethyl-3H-indole-5-sulfonate

• ChemBase ID: 91111
• Molecular Formular: C11H12KNO3S
• Molecular Mass: 277.38118
• Monoisotopic Mass: 277.01749593
• SMILES: N1=C(C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C)C.[K+]
• Canonical SMILES: CC1=Nc2c(C1(C)C)cc(cc2)S(=O)(=O)[O-].[K+]
• InChI: InChI=1S/C11H13NO3S.K/c1-7-11(2,3)9-6-8(16(13,14)15)4-5-10(9)12-7;/h4-6H,1-3H3,(H,13,14,15);/q;+1/p-1
• InChIKey: ZWIOSPCYIJAHKM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2,3,3-trimethyl-3H-indole-5-sulfonate
• IUPAC Traditional name: potassium ion 2,3,3-trimethylindole-5-sulfonate; potassium 2,3,3-trimethylindole-5-sulfonate
• Synonyms: Potassium 2,3,3-trimethylindolenine-5-sulphonate; Potassium 2,3,3-trimethyl-3H-indole-5-sulphonate; Potassium 2,3,3-Trimethyl-3H-indole-5-sulfonate; 5-Sulfo-2,3,3-trimethyl-3H-indole Potassium Salt; 2,3,3-Trimethylindolenine-5-sulfonic Acid, Potassium Salt

Database IDs

• CAS Number: 184351-56-2
• MDL Number: MFCD07369684
• PubChem SID: 162077815
• PubChem CID: 23681862

CALCULATED PROPERTIES

• Acid pKa: -2.563202
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.857898
• LogD (pH = 7.4): 0.34110075
• Log P: 2.5495474
• Molar Refractivity: 62.1806 cm^3
• Polarizability: 24.020128 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO; Methanol
• Apperance: Brownish Orange Solid
• Melting Point: 262-264°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Irritant/Keep Cold