3-(dihydroxyboranyl)thiophene-2-carboxylic acid

• ChemBase ID: 811347
• Molecular Formular: C5H5BO4S
• Molecular Mass: 171.9668
• Monoisotopic Mass: 172.00016004
• SMILES: B(O)(O)c1c(scc1)C(=O)O
• Canonical SMILES: OB(c1ccsc1C(=O)O)O
• InChI: InChI=1S/C5H5BO4S/c7-5(8)4-3(6(9)10)1-2-11-4/h1-2,9-10H,(H,7,8)
• InChIKey: AJNCKPIBBSWSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dihydroxyboranyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 3-(dihydroxyboranyl)thiophene-2-carboxylic acid
• Synonyms: 2-CARBOXYTHIOPHENE-3-BORONIC ACID

Database IDs

• CAS Number: 519054-53-6

CALCULATED PROPERTIES

• Acid pKa: 3.210208
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2969085
• LogD (pH = 7.4): -2.6230857
• Log P: 0.9783
• Molar Refractivity: 34.7496 cm^3
• Polarizability: 14.726629 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%