Xylenol Orange indicator - indicator , CAS No.1611-35-4

CAS: 1611-35-4 Cat. No.: X299389 Molecular Weight: 716.62 EC Number: 216-553-8 PubChem CID: 73041

GRADE & PURITY Indicator

Synonyms

Glycine,N,N'-[(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3,1-phenylene)methylene]]bis[N-(carboxymethyl)- | Glycine, N,N'-(3H-2,1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3,1-phenylene)methylene))bis(N-(carboxymethyl)-, S,S-dio

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

Glycine, N, N'-[(1, 1-dioxido-3H-2, 1-benzoxathiol-3-ylidene)bis[(6-hydroxy-5-methyl-3, 1-phenylene)methylene]]bis[N-(carboxymethyl)- | Glycine, N, N'-(3H-2, 1-benzoxathiol-3-ylidenebis((6-hydroxy-5-methyl-3, 1-phenylene)methylene))bis(N-(carboxymethyl)-, S, S-dio

Specifications & Purity

indicator

Storage

Room temperature, Argon charged

Shipped In

Normal

Grade

Indicator

Names and Identifiers

• Pubchem Sid: 508812260
• Canonical Smiles: CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O
• IUPAC Name: 2-[[5-[3-[3-[[bis(carboxymethyl)amino]methyl]-4-hydroxy-5-methylphenyl]-1,1-dioxo-2,1λ6-benzoxathiol-3-yl]-2-hydroxy-3-methylphenyl]methyl-(carboxymethyl)amino]acetic acid
• InChIKey: ORZHVTYKPFFVMG-UHFFFAOYSA-N
• INCHI: 1S/C31H32N2O13S/c1-17-7-21(9-19(29(17)42)11-32(13-25(34)35)14-26(36)37)31(23-5-3-4-6-24(23)47(44,45)46-31)22-8-18(2)30(43)20(10-22)12-33(15-27(38)39)16-28(40)41/h3-10,42-43H,11-16H2,1-2H3,(H,34,35)(H,36,37)(H,38,39)(H,40,41)
• Isomeric SMILES: CC1=CC(=CC(=C1O)CN(CC(=O)O)CC(=O)O)C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4)C)O)CN(CC(=O)O)CC(=O)O
• Alternate CAS: 1202864-39-8
• PubChem CID: 73041
• Molecular Weight: 716.62
• Reaxy-Rn: 1067958

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Tetracarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Tetracarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetracarboxylic acids and derivatives
• Alternative Parents: Phthalides Alpha amino acids Benzofuranones Benzoxathioles Phenylmethylamines Ortho cresols Benzylamines Toluenes Aralkylamines Organosulfonic acid esters Trialkylamines Amino acids Oxacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Benzofuranone - Phthalide - Benzoxathiole - Benzylamine - O-cresol - Phenylmethylamine - Aralkylamine - Phenol - Toluene - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Amino acid or derivatives - Amino acid - Organoheterocyclic compound - Oxacycle - Carboxylic acid - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organooxygen compound - Amine - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Molecular Weight: 672.700 g/mol
• XLogP3: -2.800
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 14
• Exact Mass: 672.163 Da
• Monoisotopic Mass: 672.163 Da
• Topological Polar Surface Area: 248.000 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 1170.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

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