sodium 2-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1E)-3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate

• ChemBase ID: 295697
• Molecular Formular: C31H31N2NaO13S
• Molecular Mass: 694.63821
• Monoisotopic Mass: 694.14445434
• SMILES: C(=C\1/C=C(CN(CC(=O)O)CC(=O)O)C(=O)C(=C1)C)(\c1c(cccc1)S(=O)(=O)[O-])/c1cc(CN(CC(=O)O)CC(=O)O)c(c(c1)C)O.[Na+]
• Canonical SMILES: OC(=O)CN(CC1=C/C(=C(/c2ccccc2S(=O)(=O)[O-])\c2cc(C)c(c(c2)CN(CC(=O)O)CC(=O)O)O)/C=C(C1=O)C)CC(=O)O.[Na+]
• InChI: InChI=1S/C31H32N2O13S.Na/c1-17-7-19(9-21(30(17)42)11-32(13-25(34)35)14-26(36)37)29(23-5-3-4-6-24(23)47(44,45)46)20-8-18(2)31(43)22(10-20)12-33(15-27(38)39)16-28(40)41;/h3-10,42H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,44,45,46);/q;+1/p-1/b29-20+
• InChIKey: VFKMJZUEFSTCGQ-PXNGTKLSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1E)-3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-{[bis(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1E)-3-{[bis(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• Synonyms: Xylenol Orange sodium salt; 二甲苯酚橙钠盐

Database IDs

• CAS Number: 63721-83-5
• EC Number: 216-553-8
• MDL Number: MFCD00011493
• PubChem SID: 180681228
• PubChem CID: 60146744

CALCULATED PROPERTIES

• Acid pKa: -1.7886772
• H Acceptors: 15
• H Donor: 5
• LogD (pH = 5.5): -9.059435
• LogD (pH = 7.4): -13.547166
• Log P: -2.0396187
• Molar Refractivity: 175.701 cm^3
• Polarizability: 63.964844 Å^3
• Polar Surface Area: 250.18 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

REFERENCES

• Reagent for complexometry.