8-[3-(benzenesulfonyl)propyl]-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

• ChemBase ID: 296752
• Molecular Formular: C13H20BNO4S
• Molecular Mass: 297.1782
• Monoisotopic Mass: 297.12060953
• SMILES: [B-]12([NH+](CCO1)CCO2)CCCS(=O)(=O)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCC[B-]12OCC[NH+]2CCO1
• InChI: InChI=1S/C13H20BNO4S/c16-20(17,13-5-2-1-3-6-13)12-4-7-14-15(8-10-18-14)9-11-19-14/h1-3,5-6,15H,4,7-12H2
• InChIKey: QYAUERNUXLWPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[3-(benzenesulfonyl)propyl]-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• IUPAC Traditional name: 8-[3-(benzenesulfonyl)propyl]-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• Synonyms: 3-(Benzenesulfonyl)propylboronic acid diethanolamine ester; 2-[3-(Phenylsulfonyl)propyl]-1,3,6,2-dioxazaborocane; 3-(Phenylsulfonyl)propylboronic acid diethanolamine ester; 3-(苯磺酰基)丙硼酸二乙醇胺酯

Database IDs

• MDL Number: MFCD12546197
• PubChem SID: 180682283
• PubChem CID: 73995126

CALCULATED PROPERTIES

• Acid pKa: 19.877815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9464805
• LogD (pH = 7.4): -2.419971
• Log P: 0.314
• Molar Refractivity: 83.6778 cm^3
• Polarizability: 31.111294 Å^3
• Polar Surface Area: 57.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A