4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid

• ChemBase ID: 112411
• Molecular Formular: C22H16N4O14S4
• Molecular Mass: 688.64084
• Monoisotopic Mass: 687.95458521
• SMILES: Oc1c(/N=N/c2ccccc2S(=O)(=O)O)c(cc2c1c(O)c(/N=N/c1ccccc1S(=O)(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c2c(cc(c1/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O)cc(c(c2O)/N=N/c1ccccc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)
• InChIKey: ILROUJLNAZOVJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 4,5-dihydroxy-3,6-bis[2-(2-sulfophenyl)diazen-1-yl]naphthalene-2,7-disulfonic acid
• Synonyms: 2,7-bis(o-SULFOPHENYLAZO)-CHROMOTROPIC ACID SODIUM SALT

Database IDs

• CAS Number: 1738-02-9
• PubChem SID: 162097322
• PubChem CID: 5464525

CALCULATED PROPERTIES

• Acid pKa: -3.2960885
• H Acceptors: 18
• H Donor: 6
• LogD (pH = 5.5): -5.614601
• LogD (pH = 7.4): -5.6157365
• Log P: -4.990118
• Molar Refractivity: 157.598 cm^3
• Polarizability: 60.388412 Å^3
• Polar Surface Area: 307.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05223785

MP Biomedicals Rare Chemical collection