3-hydroxy-4-(2-{2-sulfo-4-[2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonic acid

• ChemBase ID: 105514
• Molecular Formular: C22H16N4O13S4
• Molecular Mass: 672.64144
• Monoisotopic Mass: 671.95967059
• SMILES: Oc1c(/N=N/c2ccc(cc2S(=O)(=O)O)/N=N/c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: Oc1c(/N=N/c2ccc(cc2S(=O)(=O)O)/N=N/c2ccc(cc2)S(=O)(=O)O)c2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
• InChI: InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)
• InChIKey: KMNTUASVUKNVJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-(2-{2-sulfo-4-[2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonic acid
• IUPAC Traditional name: 3-hydroxy-4-(2-{2-sulfo-4-[2-(4-sulfophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2,7-disulfonic acid
• Synonyms: C.I. 27195; 3-Hydroxy-4-(2-sulfo-4-(4-sulfophenylazo)phenylazo)-2,7-naphthalene-disulfonic acid tetrasodium salt; PONCEAU S

Database IDs

• CAS Number: 6226-79-5
• EC Number: 228-319-2
• PubChem SID: 162092689
• PubChem CID: 5865443

CALCULATED PROPERTIES

• Acid pKa: -5.0430865
• H Acceptors: 17
• H Donor: 5
• LogD (pH = 5.5): -4.6610913
• LogD (pH = 7.4): -4.6666694
• Log P: -3.8781414
• Molar Refractivity: 155.6171 cm^3
• Polarizability: 59.691048 Å^3
• Polar Surface Area: 287.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: QJ6600000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: R:36/37/38
• Safety Statements: S:20-25-26-37/39

Product Information

• Purity: Dye Content ~85%

DETAILS

MP Biomedicals - 02190644

C.I. 27195
Protein stain for electro<->phoresis.
Dye Content: ~ 85%