trisodium 5-hydroxy-4-oxo-3-[2-(4-sulfonatophenyl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate

• ChemBase ID: 109918
• Molecular Formular: C16H9N2Na3O11S3
• Molecular Mass: 570.41377
• Monoisotopic Mass: 569.90615496
• SMILES: [Na+].[Na+].[Na+].Oc1c2C(=O)/C(=N\Nc3ccc(cc3)S(=O)(=O)[O-])/C(=Cc2cc(c1)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(cc2c1C(=O)/C(=N\Nc1ccc(cc1)S(=O)(=O)[O-])/C(=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C16H12N2O11S3.3Na/c19-12-7-11(31(24,25)26)5-8-6-13(32(27,28)29)15(16(20)14(8)12)18-17-9-1-3-10(4-2-9)30(21,22)23;;;/h1-7,17,19H,(H,21,22,23)(H,24,25,26)(H,27,28,29);;;/q;3*+1/p-3
• InChIKey: LSAWBVPBZOEGOT-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-hydroxy-4-oxo-3-[2-(4-sulfonatophenyl)hydrazin-1-ylidene]-3,4-dihydronaphthalene-2,7-disulfonate
• IUPAC Traditional name: tripotassium 5-hydroxy-4-oxo-3-[2-(4-sulfonatophenyl)hydrazin-1-ylidene]naphthalene-2,7-disulfonate
• Synonyms: SPADNS

Database IDs

• CAS Number: 23647-14-5
• EC Number: 245-803-9
• PubChem SID: 162096328
• PubChem CID: 6364523

CALCULATED PROPERTIES

• Acid pKa: -3.385879
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): -5.1340365
• LogD (pH = 7.4): -5.141167
• Log P: -3.7404013
• Molar Refractivity: 108.3725 cm^3
• Polarizability: 42.871517 Å^3
• Polar Surface Area: 233.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213031

MP Biomedicals Rare Chemical collection