disodium 5-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate

• ChemBase ID: 158541
• Molecular Formular: C32H20N4Na2O8S2
• Molecular Mass: 698.63274
• Monoisotopic Mass: 698.05179418
• SMILES: c1cc2c(c(c(cc2)O)/N=N/c2cc(c(cc2)c2c(cc(cc2)/N=N/c2c(ccc3c2cccc3)O)S(=O)(=O)[O-])S(=O)(=O)[O-])cc1.[Na+].[Na+]
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(c(c1)S(=O)(=O)[O-])c1ccc(cc1S(=O)(=O)[O-])/N=N/c1c(O)ccc3c1cccc3)cccc2.[Na+].[Na+]
• InChI: InChI=1S/C32H22N4O8S2.2Na/c37-27-15-9-19-5-1-3-7-23(19)31(27)35-33-21-11-13-25(29(17-21)45(39,40)41)26-14-12-22(18-30(26)46(42,43)44)34-36-32-24-8-4-2-6-20(24)10-16-28(32)38;;/h1-18,37-38H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
• InChIKey: JCEBMROGCIEFRX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 5-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate
• IUPAC Traditional name: disodium 5-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-{4-[2-(2-hydroxynaphthalen-1-yl)diazen-1-yl]-2-sulfonatophenyl}benzenesulfonate
• Synonyms: Acid Red 97

Database IDs

• CAS Number: 10169-02-5
• EC Number: 233-439-3
• MDL Number: MFCD00004072
• PubChem SID: 162252677; 24852633
• PubChem CID: 9570260
• Color Index Number: 22890

CALCULATED PROPERTIES

• Acid pKa: -3.3228104
• H Acceptors: 12
• H Donor: 2
• LogD (pH = 5.5): 3.4131014
• LogD (pH = 7.4): 3.4130657
• Log P: 4.140969
• Molar Refractivity: 175.696 cm^3
• Polarizability: 68.93226 Å^3
• Polar Surface Area: 204.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 498 nm

Safety Information

• RTECS: GC5787480
• German water hazard class: 3

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C32H20N4Na2O8S2