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

• ChemBase ID: 53088
• Molecular Formular: C11H12KNO3S
• Molecular Mass: 277.38118
• Monoisotopic Mass: 277.01749593
• SMILES: c1(ccc2c(c1)C(C(=N2)C)(C)C)S(=O)(=O)O[K]
• Canonical SMILES: [K]OS(=O)(=O)c1ccc2c(c1)C(C)(C)C(=N2)C
• 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 2,3,3-trimethylindole-5-sulfonate
• Synonyms: Potassium 2,3,3-trimethyl-3H-indole-5-sulfonate

Database IDs

• CAS Number: 184351-56-2
• MDL Number: MFCD07369684
• PubChem SID: 162057851
• PubChem CID: 23681862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7029316
• LogD (pH = 7.4): 3.740006
• Log P: 3.7405
• Molar Refractivity: 62.0879 cm^3
• Polarizability: 26.582933 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%