5,5-dioxo-4H,6H,7H-1,5λ6-thieno[3,2-c][1λ6]thiopyran-2-carboxylic acid

• ChemBase ID: 238710
• Molecular Formular: C8H8O4S2
• Molecular Mass: 232.27672
• Monoisotopic Mass: 231.98640074
• SMILES: S1(=O)(=O)Cc2c(sc(c2)C(=O)O)CC1
• Canonical SMILES: OC(=O)c1cc2c(s1)CCS(=O)(=O)C2
• InChI: InChI=1S/C8H8O4S2/c9-8(10)7-3-5-4-14(11,12)2-1-6(5)13-7/h3H,1-2,4H2,(H,9,10)
• InChIKey: XMSTWUXOVZVTBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,5-dioxo-4H,6H,7H-1,5λ^6-thieno[3,2-c][1λ^6]thiopyran-2-carboxylic acid
• IUPAC Traditional name: 5,5-dioxo-4H,6H,7H-1,5λ^6-thieno[3,2-c][1λ^6]thiopyran-2-carboxylic acid
• Synonyms: 5,5-dioxo-4H,6H,7H-1,5$l^{6}-thieno[3,2-c]thiopyran-2-carboxylic acid

Database IDs

• MDL Number: MFCD16045692
• PubChem SID: 164294620
• PubChem CID: 61563108

CALCULATED PROPERTIES

• Acid pKa: 3.3313103
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6824299
• LogD (pH = 7.4): -2.9486067
• Log P: 0.470672
• Molar Refractivity: 52.3298 cm^3
• Polarizability: 20.491789 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.058

Product Information

• Purity: 95%