1-ethyl-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate

• ChemBase ID: 53089
• Molecular Formular: C13H17NO3S
• Molecular Mass: 267.34398
• Monoisotopic Mass: 267.09291441
• SMILES: c1(ccc2c(c1)C(C(=[N+]2CC)C)(C)C)S(=O)(=O)[O-]
• Canonical SMILES: CC[N+]1=C(C)C(c2c1ccc(c2)S(=O)(=O)[O-])(C)C
• InChI: InChI=1S/C13H17NO3S/c1-5-14-9(2)13(3,4)11-8-10(18(15,16)17)6-7-12(11)14/h6-8H,5H2,1-4H3
• InChIKey: UQVWIROBIAWZFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
• IUPAC Traditional name: 1-ethyl-2,3,3-trimethylindol-1-ium-5-sulfonate
• Synonyms: 1-Ethyl-2,3,3-trimethyl-Indoleninium-5-sulfonate; 1-Ethyl-2,3,3-trimethyl-5-sulfo-3H-indolium Inner Salt; 1-Ethyl-2,3,3-trimethylindolenium-5-sulfate

Database IDs

• CAS Number: 146368-07-2
• MDL Number: MFCD07369396
• PubChem SID: 162057852
• PubChem CID: 9903465

CALCULATED PROPERTIES

• Acid pKa: -1.9728589
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3302035
• LogD (pH = 7.4): 1.3302035
• Log P: -0.69339764
• Molar Refractivity: 81.0266 cm^3
• Polarizability: 27.953636 Å^3
• Polar Surface Area: 60.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: Purple Solid
• Melting Point: 232-234°C

Safety Information

• Storage Condition: Amber Vial, -20°C Freezer, Under Inert Atmosphere
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%