tripotassium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5,7-disulfonate

• ChemBase ID: 158405
• Molecular Formular: C16H7K3N2O11S3
• Molecular Mass: 616.72348
• Monoisotopic Mass: 615.81231709
• SMILES: c1cc2c(cc1S(=O)(=O)[O-])C(=O)/C(=C\1/C(=O)c3cc(cc(c3N1)S(=O)(=O)[O-])S(=O)(=O)[O-])/N2.[K+].[K+].[K+]
• Canonical SMILES: O=C1c2cc(ccc2N/C/1=C\1/Nc2c(C1=O)cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+]
• InChI: InChI=1S/C16H10N2O11S3.3K/c19-15-8-3-6(30(21,22)23)1-2-10(8)17-13(15)14-16(20)9-4-7(31(24,25)26)5-11(12(9)18-14)32(27,28)29;;;/h1-5,17-18H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• InChIKey: XOSMXDUITYWYGR-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: tripotassium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5,7-disulfonate
• IUPAC Traditional name: tripotassium 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5,7-disulfonate
• Synonyms: Tripotassium indigotrisulfonate; tri-Potassium indigotrisulfonate; Indigotrisulfonic acid tripotassium salt; Potassium indigotrisulfonate; Tripotassium indigo-5,5′,7-trisulfonate; tri-Potassium indigo-5,5′,7-trisulfonate; Potassium indigotrisulfonate; 5,5′,7-Indigotrisulfonic acid tripotassium salt; Indigo-5,5′,7-trisulfonic acid tripotassium salt; 靛蓝三磺酸三钾; 靛蓝胭脂红三钾; 靛蓝三磺酸 三钾盐; 5,5′,7-靛蓝三磺酸 三钾盐; 5,5′,7-靛蓝三磺酸三钾; 靛蓝-5,5′,7-三磺酸 三钾盐; 靛蓝-5,5′,7-三磺酸三钾盐; 靛蓝三磺酸钾盐; 靛蓝三磺酸钾盐

Database IDs

• CAS Number: 67627-18-3; 28606-01-1
• EC Number: 249-102-9
• MDL Number: MFCD00013160
• Beilstein Number: 4932187
• PubChem SID: 24854018; 162252541; 24860108
• PubChem CID: 6364606

CALCULATED PROPERTIES

• Acid pKa: -3.2671986
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -6.938326
• LogD (pH = 7.4): -7.230728
• Log P: 0.19508071
• Molar Refractivity: 108.5434 cm^3
• Polarizability: 41.96907 Å^3
• Polar Surface Area: 229.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 600 nm

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: redox indicator
• Quality: E0 at pH 7 = -0,07 volt
• Empirical Formula (Hill Notation): C16H7K3N2O11S3

DETAILS

Sigma Aldrich - 33317

General description
Visit our Titration Center to learn more.

Sigma Aldrich - 234087

Packaging
1, 5 g in glass bottle
Application
Ozone-scavenging reagent that reacts rapidly with ozone.1 Used in colorimetric method of measurement of atmospheric ozone2 and for measuring residual aqueous ozone by gas diffusion flow injection analysis.3