6,6,8-trioxo-6λ6-thiabicyclo[3.2.1]octane-3-carboxylic acid

• ChemBase ID: 235028
• Molecular Formular: C8H10O5S
• Molecular Mass: 218.227
• Monoisotopic Mass: 218.02489442
• SMILES: S1(=O)(=O)C2C(=O)C(C1)CC(C2)C(=O)O
• Canonical SMILES: OC(=O)C1CC2CS(=O)(=O)C(C1)C2=O
• InChI: InChI=1S/C8H10O5S/c9-7-5-1-4(8(10)11)2-6(7)14(12,13)3-5/h4-6H,1-3H2,(H,10,11)
• InChIKey: ZPIZXLIANKYQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,6,8-trioxo-6λ^6-thiabicyclo[3.2.1]octane-3-carboxylic acid
• IUPAC Traditional name: 6,6,8-trioxo-6λ^6-thiabicyclo[3.2.1]octane-3-carboxylic acid
• Synonyms: 6,6,8-trioxo-6$l^{6}-thiabicyclo[3.2.1]octane-3-carboxylic acid

Database IDs

• MDL Number: MFCD22196368
• PubChem SID: 164290938
• PubChem CID: 71755416

CALCULATED PROPERTIES

• Acid pKa: 3.4742167
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.569422
• LogD (pH = 7.4): -3.9359767
• Log P: -0.55297273
• Molar Refractivity: 46.0071 cm^3
• Polarizability: 19.006283 Å^3
• Polar Surface Area: 88.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.781

Product Information

• Purity: 95%