[1-(benzenesulfonyl)-1H-pyrrol-2-yl]boronic acid

• ChemBase ID: 810332
• Molecular Formular: C10H10BNO4S
• Molecular Mass: 251.0667
• Monoisotopic Mass: 251.04235921
• SMILES: B(O)(O)c1n(ccc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: OB(c1cccn1S(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C10H10BNO4S/c13-11(14)10-7-4-8-12(10)17(15,16)9-5-2-1-3-6-9/h1-8,13-14H
• InChIKey: YNZZJEOSBKZERV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-pyrrol-2-yl]boronic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)pyrrol-2-ylboronic acid
• Synonyms: 1-(PHENYLSULFONYL)PYRROLE-2-BORONIC ACID

Database IDs

• CAS Number: 165071-70-5

CALCULATED PROPERTIES

• Acid pKa: 8.742539
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.827053
• LogD (pH = 7.4): 1.8081036
• Log P: 1.8273
• Molar Refractivity: 57.6359 cm^3
• Polarizability: 24.993402 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%