disodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzoyl)-2-methoxybenzene-1-sulfonate

• ChemBase ID: 75418
• Molecular Formular: C15H12Na2O11S2
• Molecular Mass: 478.35872
• Monoisotopic Mass: 477.96164177
• SMILES: O(c1cc(c(cc1S(=O)(=O)[O-])C(=O)c1cc(c(cc1O)OC)S(=O)(=O)[O-])O)C.[Na+].[Na+]
• Canonical SMILES: COc1cc(O)c(cc1S(=O)(=O)[O-])C(=O)c1cc(c(cc1O)OC)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C15H14O11S2.2Na/c1-25-11-5-9(16)7(3-13(11)27(19,20)21)15(18)8-4-14(28(22,23)24)12(26-2)6-10(8)17;;/h3-6,16-17H,1-2H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2
• InChIKey: QDCHWIWENYCPIL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzoyl)-2-methoxybenzene-1-sulfonate
• IUPAC Traditional name: dipotassium 4-hydroxy-5-(2-hydroxy-4-methoxy-5-sulfonatobenzoyl)-2-methoxybenzenesulfonate
• Synonyms: 2,2'-Dihydroxy-4,4'-dimethoxybenzophenone-5,5'-disulphonic acid sodium salt

Database IDs

• CAS Number: 76656-36-5
• MDL Number: MFCD02683831
• PubChem SID: 162040336
• PubChem CID: 154926

CALCULATED PROPERTIES

• Acid pKa: -3.2468936
• H Acceptors: 11
• H Donor: 2
• LogD (pH = 5.5): -2.5888164
• LogD (pH = 7.4): -3.0473084
• Log P: -2.3183293
• Molar Refractivity: 92.5233 cm^3
• Polarizability: 37.596424 Å^3
• Polar Surface Area: 190.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false