sodium 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid

• ChemBase ID: 798185
• Molecular Formular: C17H13NNaO8S2+
• Molecular Mass: 446.40679
• Monoisotopic Mass: 445.99802766
• SMILES: [Na+].c1(cc2c(c(c1)N=Cc1ccccc1O)c(cc(c2)S(=O)(=O)O)O)S(=O)(=O)O
• Canonical SMILES: Oc1ccccc1C=Nc1cc(cc2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O.[Na+]
• InChI: InChI=1S/C17H13NO8S2.Na/c19-15-4-2-1-3-10(15)9-18-14-7-12(27(21,22)23)5-11-6-13(28(24,25)26)8-16(20)17(11)14;/h1-9,19-20H,(H,21,22,23)(H,24,25,26);/q;+1
• InChIKey: VDMRMECRCLGIAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: sodium 4-hydroxy-5-{[(2-hydroxyphenyl)methylidene]amino}naphthalene-2,7-disulfonic acid
• Synonyms: 4-hydroxy-5-(salicylideneamino)-2,7-Naphthalenedisulfonic acid sodium salt

Database IDs

• CAS Number: 1476128

CALCULATED PROPERTIES

• Acid pKa: -3.241319
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): -2.1608315
• LogD (pH = 7.4): -2.2599452
• Log P: 0.50691074
• Molar Refractivity: 103.0446 cm^3
• Polarizability: 40.445713 Å^3
• Polar Surface Area: 161.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%