N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanesulfonamide

• ChemBase ID: 63505
• Molecular Formular: C17H22BNO4S
• Molecular Mass: 347.23688
• Monoisotopic Mass: 347.13625959
• SMILES: c1cc2cc(ccc2cc1B1OC(C)(C)C(C)(C)O1)NS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)Nc1ccc2c(c1)ccc(c2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H22BNO4S/c1-16(2)17(3,4)23-18(22-16)14-8-6-13-11-15(19-24(5,20)21)9-7-12(13)10-14/h6-11,19H,1-5H3
• InChIKey: PZNVTOFDKURNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanesulfonamide
• IUPAC Traditional name: N-[6-(tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]methanesulfonamide
• Synonyms: N-(6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl)methanesulfonamide

Database IDs

• CAS Number: 1132940-88-5
• MDL Number: MFCD13191641
• PubChem SID: 162029244
• PubChem CID: 49758835

CALCULATED PROPERTIES

• Acid pKa: 9.625837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4090698
• LogD (pH = 7.4): 3.4067118
• Log P: 3.4091
• Molar Refractivity: 88.8465 cm^3
• Polarizability: 38.644638 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%