disodium 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate

• ChemBase ID: 107675
• Molecular Formular: C14H6Na2O14S2
• Molecular Mass: 508.29858
• Monoisotopic Mass: 507.89943543
• SMILES: [Na+].Oc1c2C(=O)c3c(O)c(c(O)c(O)c3C(=O)c2c(O)c(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+]
• Canonical SMILES: O=C1c2c(O)c(O)c(c(c2C(=O)c2c1c(O)c(c(c2O)O)S(=O)(=O)[O-])O)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H8O14S2.2Na/c15-5-1-3(9(19)13(29(23,24)25)11(21)7(1)17)6(16)2-4(5)10(20)14(30(26,27)28)12(22)8(2)18;;/h17-22H,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: MACGOVWEZWQBMW-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate
• IUPAC Traditional name: disodium 1,3,4,5,7,8-hexahydroxy-9,10-dioxoanthracene-2,6-disulfonate
• Synonyms: ACID ALIZARIN BLUE BB

Database IDs

• CAS Number: 10114-40-6
• PubChem SID: 162093994
• PubChem CID: 49875685

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.10938397
• Log P: 4.6591277
• Molar Refractivity: 92.038 cm^3
• Polarizability: 36.708794 Å^3
• Polar Surface Area: 269.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false
• Acid pKa: -3.5797522
• H Acceptors: 14
• H Donor: 6
• LogD (pH = 5.5): -0.09386927