1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]pyrrolidine

• ChemBase ID: 810235
• Molecular Formular: C16H24BNO4S
• Molecular Mass: 337.24206
• Monoisotopic Mass: 337.15190965
• SMILES: CC1(C)OB(OC1(C)C)c1ccc(cc1)S(=O)(=O)N1CCCC1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)N1CCCC1
• InChI: InChI=1S/C16H24BNO4S/c1-15(2)16(3,4)22-17(21-15)13-7-9-14(10-8-13)23(19,20)18-11-5-6-12-18/h7-10H,5-6,11-12H2,1-4H3
• InChIKey: CGWAPBFNKZWFBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]pyrrolidine
• IUPAC Traditional name: 1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonyl]pyrrolidine
• Synonyms: 4-(PYRROLIDINE-1-SULFONYL)PHENYLBORONIC ACID, PINACOL ESTER

Database IDs

• CAS Number: 928657-21-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3522
• LogD (pH = 7.4): 3.3522
• Log P: 3.3522
• Molar Refractivity: 85.2054 cm^3
• Polarizability: 35.917088 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%