3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 807661
• Molecular Formular: C12H18BNO4S
• Molecular Mass: 283.15162
• Monoisotopic Mass: 283.10495946
• SMILES: CC1(C)OB(OC1(C)C)c1cc(ccc1)S(=O)(=O)N
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccc(c1)S(=O)(=O)N
• InChI: InChI=1S/C12H18BNO4S/c1-11(2)12(3,4)18-13(17-11)9-6-5-7-10(8-9)19(14,15)16/h5-8H,1-4H3,(H2,14,15,16)
• InChIKey: OHKKUZJVWWPUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• Synonyms: BENZENESULFONAMIDE-3-BORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 486422-08-6

CALCULATED PROPERTIES

• Acid pKa: 9.978197
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5335865
• LogD (pH = 7.4): 2.5325372
• Log P: 2.5336
• Molar Refractivity: 67.871 cm^3
• Polarizability: 29.291437 Å^3
• Polar Surface Area: 78.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%