Cas no 22514-81-4 (2,6-Benzothiazoledicarboxylicacid)

2,6-Benzothiazoledicarboxylicacid structure
22514-81-4 structure
Product Name:2,6-Benzothiazoledicarboxylicacid
CAS No:22514-81-4
MF:C9H5NO4S
MW:223.205301046371
CID:250881
PubChem ID:57375940
Update Time:2025-04-19

2,6-Benzothiazoledicarboxylicacid Chemical and Physical Properties

Names and Identifiers

    • 2,6-Benzothiazoledicarboxylicacid
    • 2,6-Benzothiazoledicarboxylicacid(8CI)
    • 1,3-benzothiazole-2,6-dicarboxylic acid
    • DTXSID10725075
    • 2,6-benzothiazoledicarboxylic acid
    • 22514-81-4
    • Inchi: 1S/C9H5NO4S/c11-8(12)4-1-2-5-6(3-4)15-7(10-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
    • InChI Key: XUCKXMYEMAOJIZ-UHFFFAOYSA-N
    • SMILES: S1C(C(=O)O)=NC2C=CC(C(=O)O)=CC1=2

Computed Properties

  • Exact Mass: 222.99395
  • Monoisotopic Mass: 222.99392881g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 6
  • Heavy Atom Count: 15
  • Rotatable Bond Count: 2
  • Complexity: 296
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.8
  • Topological Polar Surface Area: 116?2

Experimental Properties

  • PSA: 87.49
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