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

• ChemBase ID: 109518
• Molecular Formular: C23H15Na3O9S
• Molecular Mass: 536.39411
• Monoisotopic Mass: 536.0129859
• SMILES: [Na+].[Na+].[Na+].CC1=C/C(=C(\c2cc(C)c(O)c(c2)C(=O)[O-])/c2ccccc2S(=O)(=O)[O-])/C=C(C(=O)[O-])C1=O
• Canonical SMILES: CC1=C/C(=C(/c2ccccc2S(=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/C23H18O9S.3Na/c1-11-7-13(9-16(20(11)24)22(26)27)19(15-5-3-4-6-18(15)33(30,31)32)14-8-12(2)21(25)17(10-14)23(28)29;;;/h3-10,24H,1-2H3,(H,26,27)(H,28,29)(H,30,31,32);;;/q;3*+1/p-3
• InChIKey: FFUMCSDSJNSMQH-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
• IUPAC Traditional name: tripotassium 5-[(3-carboxylato-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfonatophenyl)methyl]-2-hydroxy-3-methylbenzoate
• Synonyms: ERIOCHROME CYANINE R

Database IDs

• CAS Number: 3564-18-9
• EC Number: 222-641-7
• PubChem SID: 162096261
• PubChem CID: 54682905

CALCULATED PROPERTIES

• Acid pKa: -2.01917
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): -2.9520297
• LogD (pH = 7.4): -5.1024513
• Log P: 4.1406913
• Molar Refractivity: 149.966 cm^3
• Polarizability: 44.801815 Å^3
• Polar Surface Area: 174.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false