sodium 2-phenyl-1H-indole-5-sulfonate

• ChemBase ID: 288283
• Molecular Formular: C14H10NNaO3S
• Molecular Mass: 295.28887
• Monoisotopic Mass: 295.02790847
• SMILES: O=S(=O)(c1cc2c([nH]c(c3ccccc3)c2)cc1)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccc2c(c1)cc([nH]2)c1ccccc1.[Na+]
• InChI: InChI=1S/C14H11NO3S.Na/c16-19(17,18)12-6-7-13-11(8-12)9-14(15-13)10-4-2-1-3-5-10;/h1-9,15H,(H,16,17,18);/q;+1/p-1
• InChIKey: OZUOUVQBVVZVRG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-phenyl-1H-indole-5-sulfonate
• IUPAC Traditional name: sodium 2-phenyl-1H-indole-5-sulfonate
• Synonyms: Sodium 2-phenyl-1H-indole-5-sulfonate

Database IDs

• CAS Number: 119205-39-9
• MDL Number: MFCD04972100
• PubChem SID: 180673814
• PubChem CID: 24802465

CALCULATED PROPERTIES

• Acid pKa: -1.5846967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.44375068
• LogD (pH = 7.4): 0.4437423
• Log P: 2.820141
• Molar Refractivity: 71.659 cm^3
• Polarizability: 30.971165 Å^3
• Polar Surface Area: 72.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%