N,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 290994
• Molecular Formular: C14H22BNO4S
• Molecular Mass: 311.20478
• Monoisotopic Mass: 311.13625959
• SMILES: O=S(=O)(c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(c(c1)C)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C14H22BNO4S/c1-10-9-11(21(17,18)16-6)7-8-12(10)15-19-13(2,3)14(4,5)20-15/h7-9,16H,1-6H3
• InChIKey: PFEPMCOWYYWTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• Synonyms: N,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide

Database IDs

• CAS Number: 1152274-54-8
• PubChem SID: 180676525
• PubChem CID: 53217184

CALCULATED PROPERTIES

• Acid pKa: 9.806781
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2472801
• LogD (pH = 7.4): 3.2457237
• Log P: 3.2473
• Molar Refractivity: 77.8089 cm^3
• Polarizability: 32.889946 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%