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

• ChemBase ID: 130790
• Molecular Formular: C27H27N2NaO9S
• Molecular Mass: 578.56605
• Monoisotopic Mass: 578.13349574
• SMILES: Cc1cc(cc(c1O)CNCC(=O)O)/C(=C/1\C=C(C(=O)C(=C1)CNCC(=O)O)C)/c1ccccc1S(=O)(=O)[O-].[Na+]
• Canonical SMILES: OC(=O)CNCC1=C/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C)c(c(c2)CNCC(=O)O)O)/C=C(C1=O)C.[Na+]
• InChI: InChI=1S/C27H28N2O9S.Na/c1-15-7-17(9-19(26(15)34)11-28-13-23(30)31)25(21-5-3-4-6-22(21)39(36,37)38)18-8-16(2)27(35)20(10-18)12-29-14-24(32)33;/h3-10,28-29,34H,11-14H2,1-2H3,(H,30,31)(H,32,33)(H,36,37,38);/q;+1/p-1/b25-18-
• InChIKey: VWUJYBNXGHVXSV-OYEQKBROSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-[(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(3-{[(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzene-1-sulfonate; sodium 2-[(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1Z)-3-{[(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzene-1-sulfonate
• IUPAC Traditional name: sodium 2-[(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)(3-{[(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonate; sodium 2-[(3-{[(carboxymethyl)amino]methyl}-4-hydroxy-5-methylphenyl)[(1Z)-3-{[(carboxymethyl)amino]methyl}-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate
• Synonyms: 3′,3′′-Bis-(N-[carboxymethyl]aminomethyl)-o-cresolsulfonphthalein; o-Cresolsulfonphthalein-3′,3″-bis(methylaminoacetic acid sodium salt); Glycine Cresol Red sodium salt; 3′,3′′-双(N-羧甲基氨甲基)-邻甲酚磺酞; o-邻甲酚磺酞-3′,3″-双(甲基氨基乙酸钠盐); 甘氨酸甲酚红 钠盐

Database IDs

• CAS Number: 77031-64-2
• EC Number: 278-596-9
• MDL Number: MFCD03225608
• PubChem SID: 24873336; 162225068
• PubChem CID: 23696297

CALCULATED PROPERTIES

• Acid pKa: -1.7138228
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -5.119234
• LogD (pH = 7.4): -5.204139
• Log P: -2.5626125
• Molar Refractivity: 152.9424 cm^3
• Polarizability: 55.40414 Å^3
• Polar Surface Area: 193.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: indicator (for complexometry)
• Empirical Formula (Hill Notation): C27H27N2NaO9S

DETAILS

Sigma Aldrich - 50100

General description
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