bis(trifluoromethyl)thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid

• ChemBase ID: 94749
• Molecular Formular: C10H2F6O6S
• Molecular Mass: 364.1746992
• Monoisotopic Mass: 363.9476281
• SMILES: O1C(=C(Oc2c(sc(c12)C(=O)O)C(=O)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(c2c1OC(=C(O2)C(F)(F)F)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C10H2F6O6S/c11-9(12,13)5-6(10(14,15)16)22-2-1(21-5)3(7(17)18)23-4(2)8(19)20/h(H,17,18)(H,19,20)
• InChIKey: MDSMPXPEPBNWFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(trifluoromethyl)thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
• IUPAC Traditional name: bis(trifluoromethyl)thieno[3,4-b][1,4]dioxine-5,7-dicarboxylic acid
• Synonyms: 2,3-Bis(trifluoromethyl)thieno[3,4-b][1,4]dioxene-5,7-carboxylic acid 98%

Database IDs

• MDL Number: MFCD04972685
• PubChem SID: 162081403
• PubChem CID: 40427088

CALCULATED PROPERTIES

• Acid pKa: 3.6613507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.72906893
• LogD (pH = 7.4): -4.011066
• Log P: 2.262185
• Molar Refractivity: 60.6206 cm^3
• Polarizability: 21.625399 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant