[1-(benzenesulfonyl)-1H-indol-6-yl]boronic acid

• ChemBase ID: 87904
• Molecular Formular: C14H12BNO4S
• Molecular Mass: 301.12538
• Monoisotopic Mass: 301.05800927
• SMILES: n1(c2c(ccc(c2)B(O)O)cc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: OB(c1ccc2c(c1)n(cc2)S(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C14H12BNO4S/c17-15(18)12-7-6-11-8-9-16(14(11)10-12)21(19,20)13-4-2-1-3-5-13/h1-10,17-18H
• InChIKey: RVWRLLZYYUIBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-indol-6-yl]boronic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)indol-6-ylboronic acid
• Synonyms: 1-(Phenylsulphonyl)-1H-indole-6-boronic acid; 1-PHENYLSULFONYLINDOLE-6-BORONIC ACID

Database IDs

• CAS Number: 480438-52-6
• MDL Number: MFCD03840611
• PubChem SID: 162074944
• PubChem CID: 2763235

CALCULATED PROPERTIES

• Acid pKa: 8.66907
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9789073
• LogD (pH = 7.4): 2.9565547
• Log P: 2.9792
• Molar Refractivity: 74.7103 cm^3
• Polarizability: 32.457146 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%