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

• ChemBase ID: 158665
• Molecular Formular: C16H6K4N2O14S4
• Molecular Mass: 734.87704
• Monoisotopic Mass: 733.7250136
• SMILES: c1c(cc(c2c1C(=O)/C(=C\1/C(=O)c3cc(cc(c3N1)S(=O)(=O)[O-])S(=O)(=O)[O-])/N2)S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+].[K+]
• Canonical SMILES: O=C1/C(=C/2\Nc3c(C2=O)cc(cc3S(=O)(=O)[O-])S(=O)(=O)[O-])/Nc2c1cc(cc2S(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+].[K+].[K+]
• InChI: InChI=1S/C16H10N2O14S4.4K/c19-15-7-1-5(33(21,22)23)3-9(35(27,28)29)11(7)17-13(15)14-16(20)8-2-6(34(24,25)26)4-10(12(8)18-14)36(30,31)32;;;;/h1-4,17-18H,(H,21,22,23)(H,24,25,26)(H,27,28,29)(H,30,31,32);;;;/q;4*+1/p-4
• InChIKey: SWRJFVUVNXWCRX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapotassium 3-oxo-2-(3-oxo-5,7-disulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5,7-disulfonate
• IUPAC Traditional name: tetrapotassium 3-oxo-2-(3-oxo-5,7-disulfonato-1H-indol-2-ylidene)-1H-indole-5,7-disulfonate
• Synonyms: 5,5′,7,7′-Indigotetrasulfonic acid tetrapotassium salt; Potassium indigotetrasulfonate

Database IDs

• CAS Number: 67627-19-4
• MDL Number: MFCD00059886
• PubChem SID: 24860832; 162252801
• PubChem CID: 16212204

CALCULATED PROPERTIES

• Acid pKa: -3.6144621
• H Acceptors: 16
• H Donor: 2
• LogD (pH = 5.5): -10.136675
• LogD (pH = 7.4): -10.616682
• Log P: -0.6240126
• Molar Refractivity: 118.0442 cm^3
• Polarizability: 46.751278 Å^3
• Polar Surface Area: 287.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 591 nm

Safety Information

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

Product Information

• Compostion: Dye content, 85%
• Empirical Formula (Hill Notation): C16H6K4N2O14S4

DETAILS

Sigma Aldrich - 340596

Packaging
1 g in glass bottle