[1-(benzenesulfonyl)-1H-indol-5-yl]boronic acid

• ChemBase ID: 87903
• Molecular Formular: C14H12BNO4S
• Molecular Mass: 301.12538
• Monoisotopic Mass: 301.05800927
• SMILES: n1(c2ccc(cc2cc1)B(O)O)S(=O)(=O)c1ccccc1
• Canonical SMILES: OB(c1ccc2c(c1)ccn2S(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C14H12BNO4S/c17-15(18)12-6-7-14-11(10-12)8-9-16(14)21(19,20)13-4-2-1-3-5-13/h1-10,17-18H
• InChIKey: QBWYPMYEBNWOFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-indol-5-yl]boronic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)indol-5-ylboronic acid
• Synonyms: 1-(Phenylsulphonyl)-1H-indole-5-boronic acid

Database IDs

• CAS Number: 480438-51-5
• MDL Number: MFCD03840606
• PubChem SID: 162074943
• PubChem CID: 2763234

CALCULATED PROPERTIES

• Acid pKa: 8.700395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9789279
• LogD (pH = 7.4): 2.9580932
• Log P: 2.9792
• Molar Refractivity: 74.7103 cm^3
• Polarizability: 32.454205 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%