3,6-bis[2-(5-chloro-2-hydroxy-3-sulfophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

• ChemBase ID: 104661
• Molecular Formular: C22H14Cl2N4O16S4
• Molecular Mass: 789.52976
• Monoisotopic Mass: 787.86646975
• SMILES: Oc1c(cc(Cl)cc1S(=O)(=O)O)/N=N/c1c(O)c2c(O)c(/N=N/c3c(O)c(cc(Cl)c3)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Clc1cc(/N=N/c2c(O)c3c(cc2S(=O)(=O)O)cc(c(c3O)/N=N/c2cc(Cl)cc(c2O)S(=O)(=O)O)S(=O)(=O)O)c(c(c1)S(=O)(=O)O)O
• InChI: InChI=1S/C22H14Cl2N4O16S4/c23-8-3-10(19(29)14(5-8)47(39,40)41)25-27-17-12(45(33,34)35)1-7-2-13(46(36,37)38)18(22(32)16(7)21(17)31)28-26-11-4-9(24)6-15(20(11)30)48(42,43)44/h1-6,29-32H,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
• InChIKey: XDNFKABIVXQRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-bis[2-(5-chloro-2-hydroxy-3-sulfophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3,6-bis[2-(5-chloro-2-hydroxy-3-sulfophenyl)diazen-1-yl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
• Synonyms: 2,7-bis[2-Hydroxy-3-sulfo-5-chlorophenylazo]-1,8-dihydroxy-naphthalene-3,6-disulfonic acid; SULFOCHLOROPHENOL S SODIUM SALT

Database IDs

• CAS Number: 108321-09-1
• PubChem SID: 162092270
• PubChem CID: 5464549

CALCULATED PROPERTIES

• Acid pKa: -3.7312708
• H Acceptors: 20
• H Donor: 8
• LogD (pH = 5.5): -3.7139351
• LogD (pH = 7.4): -3.737642
• Log P: 5.791965
• Molar Refractivity: 171.1694 cm^3
• Polarizability: 65.72617 Å^3
• Polar Surface Area: 347.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02156727

Sodium Salt
Crystalline