thianthrene-2,7-dicarboxylic acid

• ChemBase ID: 178511
• Molecular Formular: C14H8O4S2
• Molecular Mass: 304.34092
• Monoisotopic Mass: 303.98640074
• SMILES: c1c(cc2c(c1)Sc1c(S2)ccc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)Sc1c(S2)cc(cc1)C(=O)O
• InChI: InChI=1S/C14H8O4S2/c15-13(16)7-1-3-9-11(5-7)20-10-4-2-8(14(17)18)6-12(10)19-9/h1-6H,(H,15,16)(H,17,18)
• InChIKey: GUEMADKCYDBBFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thianthrene-2,7-dicarboxylic acid
• IUPAC Traditional name: thianthrene-2,7-dicarboxylic acid
• Synonyms: 2,7-Thianthrenedicarboxylic Acid(contain ~5% 2,8-isomer)

Database IDs

• CAS Number: 154341-96-5
• PubChem SID: 164234421
• PubChem CID: 18690329

CALCULATED PROPERTIES

• Acid pKa: 3.6286554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5387304
• LogD (pH = 7.4): -2.7031267
• Log P: 3.6926649
• Molar Refractivity: 79.8806 cm^3
• Polarizability: 29.960125 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T344170

Disubstituted thianthrene. New aromatic polyamides from thianthrene dicarboxylic acids and aromatic diamines. Polyamides containing the new diacids showed good thermal stabilities and enhanced solubilities over typical aramides.

REFERENCES

• Lutjohann, D., et al.: J. Lip. Res., 34, 1039 (1993)