1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole

• ChemBase ID: 135679
• Molecular Formular: C17H22BNO4S
• Molecular Mass: 347.23688
• Monoisotopic Mass: 347.13625959
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccn1S(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)n1cccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H22BNO4S/c1-13-8-10-14(11-9-13)24(20,21)19-12-6-7-15(19)18-22-16(2,3)17(4,5)23-18/h6-12H,1-5H3
• InChIKey: SBOBTZKFRFZIPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrole
• IUPAC Traditional name: 1-(4-methylbenzenesulfonyl)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(p-toluenesulfonyl)-1H-pyrrole; 1-(p-Toluenesulfonyl)pyrrole-2-boronic acid pinacol ester; 2-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)-1-(对甲苯磺酰基)-1H-吡咯; 1-(对甲苯磺酰基)吡咯-2-硼酸频哪醇酯

Database IDs

• CAS Number: 1218790-43-2
• MDL Number: MFCD11045475
• PubChem SID: 162229952
• PubChem CID: 46739740

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5551
• LogD (pH = 7.4): 4.5551
• Log P: 4.5551
• Molar Refractivity: 87.7867 cm^3
• Polarizability: 37.195293 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-134 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H22BNO4S

DETAILS

Sigma Aldrich - 699756

Packaging
1 g in glass bottle