thianthrene-2,8-dicarboxylic acid

• ChemBase ID: 178512
• Molecular Formular: C14H8O4S2
• Molecular Mass: 304.34092
• Monoisotopic Mass: 303.98640074
• SMILES: c1(ccc2c(c1)Sc1c(S2)ccc(c1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc2c(c1)Sc1c(S2)ccc(c1)C(=O)O
• InChI: InChI=1S/C14H8O4S2/c15-13(16)7-1-3-9-11(5-7)20-12-6-8(14(17)18)2-4-10(12)19-9/h1-6H,(H,15,16)(H,17,18)
• InChIKey: DYCPNPRIPIZPCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 154341-97-6
• PubChem SID: 164234422
• PubChem CID: 70666299

CALCULATED PROPERTIES

• Acid pKa: 3.6284485
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5387111
• LogD (pH = 7.4): -2.7030346
• Log P: 3.6926649
• Molar Refractivity: 79.8806 cm^3
• Polarizability: 29.96016 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 (dec.)

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - T344175

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)