2,2'-{(1,1-Dioxido-3H-2,1-Benzoxathiole-3,3-Diyl)Bis[(6-Hydroxy-5-Methyl-3,1-Phenylene)Methylene(Methylimino)]}Diacetic Acid

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Properties Simple | Detailed

Formula C29H32N2O9S
IUPAC Name 2-[[5-[3-[3-[(carboxymethyl-methylamino)methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxobenzo[c]oxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-methylamino]acetic acid
Molecular Mass 584.637 g·mol−1
Heat of Formation -1421.5 ± 16.7 kJ·mol−1
Dipole Moment 6.25 ± 1.08 D
Volume 677.5 Å 3
Surface Area 509.38 Å 2
HOMO Energy -8.84 ± 0.55 eV
LUMO Energy -0.78 ± eV
Point Group Symmetry C1
Synonyms
  • 2-[[5-[3-[3-[(carboxymethyl-methyl-amino)methyl]-4-hydroxy-5-methyl-phenyl]-1,1-diketo-benzo[c]oxathiol-3-yl]-2-hydroxy-3-methyl-benzyl]-methyl-amino]acetic acid
  • 2-[[5-[3-[3-[(carboxymethyl-methyl-amino)methyl]-4-hydroxy-5-methyl-phenyl]-1,1-dioxo-benzo[c][1,2]oxathiol-3-yl]-2-hydroxy-3-methyl-phenyl]methyl-methyl-amino]ethanoic acid
  • 2-[[5-[3-[3-[(carboxymethyl-methyl-amino)methyl]-4-hydroxy-5-methyl-phenyl]-1,1-dioxo-benzo[c]oxathiol-3-yl]-2-hydroxy-3-methyl-phenyl]methyl-methyl-amino]acetic acid
  • 2-[[5-[3-[3-[(carboxymethyl-methylamino)methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-3-benzo[c]oxathiolyl]-2-hydroxy-3-methylphenyl]methyl-methylamino]acetic acid
  • glycine cresol red
  • n,n'-(3h-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methylphen-3,1-ylene)methylene))bis(n-methylglycine) s,s-dioxide
CAS Number(s)
  • 65720-39-0
InChIKey OKYOTYMRDBFYNX-UHFFFAOYSA-N
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