Phenoxathiine-3-carboxylic acid | SBID = 434 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C13H8O3S
M / g/mol: 244.26
Complexity:
Number of Conformers:

Identifiers

  • Tags: aromatic, typical guest
  • Name: Phenoxathiine-3-carboxylic acid
  • Preferred Abbreviation: Phenoxathiine-3-carboxylic acid
  • IUPAC Name: phenoxathiine-3-carboxylic acid
  • CAS:
  • CID: -82
  • InChiKey: WVNRXIRTYJJDOE-UHFFFAOYSA-N
  • InChi: InChI=1S/C13H8O3S/c14-13(15)8-5-6-12-10(7-8)16-9-3-1-2-4-11(9)17-12/h1-7H,(H,14,15)
  • CanoSmiles: O=C(C1=CC2=C(C=C1)SC3=CC=CC=C3O2)O
  • IsoSmiles: O=C(O)C1=CC2=C(SC3=C(O2)C=CC=C3)C=C1