methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

• ChemBase ID: 101734
• Molecular Formular: C16H19BO4S
• Molecular Mass: 318.19566
• Monoisotopic Mass: 318.10971049
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc2cc(sc2cc1)C(=O)OC
• Canonical SMILES: COC(=O)c1sc2c(c1)cc(cc2)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C16H19BO4S/c1-15(2)16(3,4)21-17(20-15)11-6-7-12-10(8-11)9-13(22-12)14(18)19-5/h6-9H,1-5H3
• InChIKey: XCYQFYKHKQJYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: methyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate
• Synonyms: methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophene-2-carboxylate

Database IDs

• CAS Number: 690632-26-9
• MDL Number: MFCD05865112
• PubChem SID: 162087987
• PubChem CID: 2794650

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.947
• LogD (pH = 7.4): 4.947
• Log P: 4.947
• Molar Refractivity: 80.8626 cm^3
• Polarizability: 34.61141 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%