2,7-disodium 3-hydroxy-4-(2-{2-hydroxy-4-[(sodiooxy)sulfonyl]naphthalen-1-yl}diazen-1-yl)naphthalene-2,7-disulfonate

• ChemBase ID: 127760
• Molecular Formular: C20H11N2Na3O11S3
• Molecular Mass: 620.47245
• Monoisotopic Mass: 619.92180503
• SMILES: O=S(=O)(c1ccc2c(c1)cc(c(c2/N=N/c1c2c(cccc2)c(S(=O)(=O)O[Na])cc1O)O)S(=O)(=O)O[Na])O[Na]
• Canonical SMILES: [Na]OS(=O)(=O)c1cc2cc(ccc2c(c1O)/N=N/c1c(O)cc(c2c1cccc2)S(=O)(=O)O[Na])S(=O)(=O)O[Na]
• InChI: InChI=1S/C20H14N2O11S3.3Na/c23-15-9-16(35(28,29)30)13-3-1-2-4-14(13)18(15)21-22-19-12-6-5-11(34(25,26)27)7-10(12)8-17(20(19)24)36(31,32)33;;;/h1-9,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3
• InChIKey: AUIINJJXRXMPGT-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-disodium 3-hydroxy-4-(2-{2-hydroxy-4-[(sodiooxy)sulfonyl]naphthalen-1-yl}diazen-1-yl)naphthalene-2,7-disulfonate
• IUPAC Traditional name: 2,7-disodium 3-hydroxy-4-{2-[2-hydroxy-4-(sodiooxysulfonyl)naphthalen-1-yl]diazen-1-yl}naphthalene-2,7-disulfonate
• Synonyms: Hydroxynaphthol blue; Hydroxynaphthol blue

Database IDs

• CAS Number: 63451-35-4
• PubChem SID: 162222078
• PubChem CID: 71308220; 9576626
• Chemspider ID: 20157443
• Wikipedia Title: Hydroxynaphthol_blue

CALCULATED PROPERTIES

• Acid pKa: 7.033101
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 5.849293
• LogD (pH = 7.4): 5.3423805
• Log P: 5.8618
• Molar Refractivity: 125.4635 cm^3
• Polarizability: 57.440273 Å^3
• Polar Surface Area: 195.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Water Souble
• Apperance: Black-violet Powder