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

• ChemBase ID: 84764
• Molecular Formular: C14H22BNO4S
• Molecular Mass: 311.20478
• Monoisotopic Mass: 311.13625959
• SMILES: B1(c2ccc(cc2)S(=O)(=O)N(C)C)OC(C)(C)C(O1)(C)C
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C14H22BNO4S/c1-13(2)14(3,4)20-15(19-13)11-7-9-12(10-8-11)21(17,18)16(5)6/h7-10H,1-6H3
• InChIKey: CTBRPVYZBIZUDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulfonamide
• Synonyms: N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenesulphonamide; 4-(N,N-Dimethylaminosulphonyl)benzeneboronic acid, pinacol ester; 4-(N,N-DIMETHYLAMINOSULFONYL)PHENYLBORONIC ACID PINACOL ESTER

Database IDs

• CAS Number: 486422-04-2
• MDL Number: MFCD03425962
• PubChem SID: 162071880
• PubChem CID: 3868489

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0266
• LogD (pH = 7.4): 3.0266
• Log P: 3.0266
• Molar Refractivity: 77.6644 cm^3
• Polarizability: 32.964558 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%