disodium 4,5-dihydroxynaphthalene-2,7-disulfonate

• ChemBase ID: 102971
• Molecular Formular: C10H6Na2O8S2
• Molecular Mass: 364.25938
• Monoisotopic Mass: 363.92994771
• SMILES: [Na+].[Na+].Oc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Oc1cc(cc2c1c(O)cc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C10H8O8S2.2Na/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8;;/h1-4,11-12H,(H,13,14,15)(H,16,17,18);;/q;2*+1/p-2
• InChIKey: AFGPCIMUGMJQPD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4,5-dihydroxynaphthalene-2,7-disulfonate
• IUPAC Traditional name: dipotassium 4,5-dihydroxynaphthalene-2,7-disulfonate
• Synonyms: Chromotropic acid disodium salt; 1,8-Dihydroxynaphthalene-3,6-disulfonic acid disodium salt; 4,5-Dihydroxynaphthalene-2,7-disulfonic acid disodium salt; 4,5-DIHYDROXYNAPHTHALENE-2,7-DISULFONIC ACID DISODIUM SALT

Database IDs

• CAS Number: 5808-22-0
• EC Number: 204-972-9
• PubChem SID: 162089379
• PubChem CID: 67220

CALCULATED PROPERTIES

• Acid pKa: -2.9548192
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.0373173
• LogD (pH = 7.4): -4.169243
• Log P: 0.7174054
• Molar Refractivity: 65.4716 cm^3
• Polarizability: 28.228378 Å^3
• Polar Surface Area: 154.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150120

Disodium salt
Crystalline