8-(1,1-dioxo-1λ6-thiolan-3-yl)-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide

• ChemBase ID: 296636
• Molecular Formular: C8H16BNO4S
• Molecular Mass: 233.09294
• Monoisotopic Mass: 233.0893094
• SMILES: [B-]12([NH+](CCO1)CCO2)C1CCS(=O)(=O)C1
• Canonical SMILES: O=S1(=O)CCC(C1)[B-]12OCC[NH+]2CCO1
• InChI: InChI=1S/C8H16BNO4S/c11-15(12)6-1-8(7-15)9-10(2-4-13-9)3-5-14-9/h8,10H,1-7H2
• InChIKey: LWEQEJAEEYLBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1,1-dioxo-1λ^6-thiolan-3-yl)-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• IUPAC Traditional name: 8-(1,1-dioxo-1λ^6-thiolan-3-yl)-hexahydro-[1,3,2]oxazaborolo[2,3-b][1,3,2]oxazaborol-4-ium-8-uide
• Synonyms: Tetrahydrothiophene-1,1-dioxide-3-boronic acid diethanolamine ester; 四氢噻吩-1,1-二氧化-3-硼酸二乙醇胺酯

Database IDs

• MDL Number: MFCD12546196
• PubChem SID: 180682167
• PubChem CID: 73995119

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.023983
• LogD (pH = 7.4): -4.7937093
• Log P: -1.7541
• Molar Refractivity: 61.8912 cm^3
• Polarizability: 22.734509 Å^3
• Polar Surface Area: 57.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244°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

Product Information

• Purity: 97%