dipotassium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate

• ChemBase ID: 110071
• Molecular Formular: C16H8K2N2O8S2
• Molecular Mass: 498.56992
• Monoisotopic Mass: 497.89962059
• SMILES: [K+].[K+].[O-]S(=O)(=O)c1ccc2N/C(=C/3\Nc4ccc(cc4C3=O)S(=O)(=O)[O-])/C(=O)c2c1
• Canonical SMILES: O=C1/C(=C\2/Nc3c(C2=O)cc(cc3)S(=O)(=O)[O-])/Nc2c1cc(cc2)S(=O)(=O)[O-].[K+].[K+]
• InChI: InChI=1S/C16H10N2O8S2.2K/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14;;/h1-6,17-18H,(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2
• InChIKey: PLXHLMUZUKUFAR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium 3-oxo-2-(3-oxo-5-sulfonato-2,3-dihydro-1H-indol-2-ylidene)-2,3-dihydro-1H-indole-5-sulfonate
• IUPAC Traditional name: dipotassium ion 3-oxo-2-(3-oxo-5-sulfonato-1H-indol-2-ylidene)-1H-indole-5-sulfonate
• Synonyms: INDIGODISULFONIC ACID POTASSIUM SALT

Database IDs

• CAS Number: 28606-02-2
• PubChem SID: 162095718
• PubChem CID: 71299772

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -3.7404187
• LogD (pH = 7.4): -3.880177
• Log P: 1.014174
• Molar Refractivity: 99.0426 cm^3
• Polarizability: 37.22223 Å^3
• Polar Surface Area: 172.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: -2.8254974

DETAILS

MP Biomedicals - 05213643

MP Biomedicals Rare Chemical collection