sodium 2-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-5-methylbenzene-1-sulfonate

• ChemBase ID: 107042
• Molecular Formular: C21H14NNaO6S
• Molecular Mass: 431.39373
• Monoisotopic Mass: 431.04395245
• SMILES: [Na+].Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)c(c1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O.[Na+]
• InChI: InChI=1S/C21H15NO6S.Na/c1-11-6-7-14(17(10-11)29(26,27)28)22-15-8-9-16(23)19-18(15)20(24)12-4-2-3-5-13(12)21(19)25;/h2-10,22-23H,1H3,(H,26,27,28);/q;+1/p-1
• InChIKey: GTKIEPUIFBBXJQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(4-hydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-5-methylbenzene-1-sulfonate
• IUPAC Traditional name: potassium 2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-5-methylbenzenesulfonate
• Synonyms: SOLWAY PURPLE

Database IDs

• CAS Number: 4430-18-6
• PubChem SID: 162093770
• PubChem CID: 23669622

CALCULATED PROPERTIES

• Acid pKa: -2.3226948
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.322981
• LogD (pH = 7.4): 3.321716
• Log P: 3.6496441
• Molar Refractivity: 106.160095 cm^3
• Polarizability: 40.925884 Å^3
• Polar Surface Area: 123.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05202324

MP Biomedicals Rare Chemical collection