trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate

• ChemBase ID: 104176
• Molecular Formular: C23H13Cl2Na3O9S
• Molecular Mass: 605.28423
• Monoisotopic Mass: 603.9350412
• SMILES: [Na+].[Na+].[Na+].Cc1c(O)c(cc(c1)/C(=C\1/C=C(C)C(=O)C(=C1)C(=O)[O-])/c1c(Cl)c(ccc1Cl)S(=O)(=O)[O-])C(=O)[O-]
• Canonical SMILES: CC1=C/C(=C(\c2c(Cl)ccc(c2Cl)S(=O)(=O)[O-])/c2cc(C)c(c(c2)C(=O)[O-])O)/C=C(C1=O)C(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C23H16Cl2O9S.3Na/c1-9-5-11(7-13(20(9)26)22(28)29)17(12-6-10(2)21(27)14(8-12)23(30)31)18-15(24)3-4-16(19(18)25)35(32,33)34;;;/h3-8,26H,1-2H3,(H,28,29)(H,30,31)(H,32,33,34);;;/q;3*+1/p-3
• InChIKey: FUIZKNBTOOKONL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: tripotassium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2,6-dichloro-3-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
• Synonyms: Mordant Blue 29; CHROME AZUROL S

Database IDs

• CAS Number: 1667-99-8
• EC Number: 216-787-0
• PubChem SID: 162091018
• PubChem CID: 54694372

CALCULATED PROPERTIES

• Acid pKa: -2.5405934
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -1.7921805
• LogD (pH = 7.4): -3.9185808
• Log P: 5.3487806
• Molar Refractivity: 159.57559 cm^3
• Polarizability: 48.712605 Å^3
• Polar Surface Area: 174.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: Dye Content ~65%

DETAILS

MP Biomedicals - 05202655

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02154982

C.I. 43825 (Mordant Blue 29) Dye content: ~ 65%