[1-(benzenesulfonyl)-1H-indol-3-yl]boronic acid

• ChemBase ID: 80513
• Molecular Formular: C14H12BNO4S
• Molecular Mass: 301.12538
• Monoisotopic Mass: 301.05800927
• SMILES: n1(S(=O)(=O)c2ccccc2)cc(c2ccccc12)B(O)O
• Canonical SMILES: OB(c1cn(c2c1cccc2)S(=O)(=O)c1ccccc1)O
• InChI: InChI=1S/C14H12BNO4S/c17-15(18)13-10-16(14-9-5-4-8-12(13)14)21(19,20)11-6-2-1-3-7-11/h1-10,17-18H
• InChIKey: YKTZLHLBQGCFQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(benzenesulfonyl)-1H-indol-3-yl]boronic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)indol-3-ylboronic acid
• Synonyms: 1-(Phenylsulphonyl)-1H-indole-3-boronic acid 97%; 1-(phenylsulfonyl)-1H-indol-3-ylboronic acid; 1-(Phenylsulfonyl)-3-indoleboronic acid; 1-(Phenylsulfonyl)-3-indolylboronic acid; 1-(苯磺酰基)-3-吲哚硼酸; 1-(苯磺酰基)-3-吲哚基硼酸

Database IDs

• CAS Number: 129271-98-3
• MDL Number: MFCD02681892
• PubChem SID: 162067633; 24880138
• PubChem CID: 2776217

CALCULATED PROPERTIES

• Acid pKa: 8.390136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9786441
• LogD (pH = 7.4): 2.9371147
• Log P: 2.9792
• Molar Refractivity: 74.7103 cm^3
• Polarizability: 32.46053 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Linear Formula: C6H5SO2NC8H5B(OH)2

DETAILS

Sigma Aldrich - 563870

Packaging
1 g in glass bottle