2-[4-[(Methylsulfonyl)oxy]phenyl]-Benzo[b]thiophene-6-ol 6-Methanesulfonate

The Benzo[b]thiophene-6-ol, 2-[4-[(methylsulfonyl)oxy]phenyl]-, 6-methanesulfonate, with the CAS registry number 84449-65-0, is also known as 6-[(Methylsulfonyl)oxy]-2-{4-[(methylsulfonyl)oxy]phenyl}benzo[b]thiophene. This chemical's molecular formula is C₁₆H₁₄O₆S₃ and molecular weight is 398.47. What's more, its systematic name is 4-{6-[(Methylsulfonyl)oxy]-1-benzothiophen-2-yl}phenyl methanesulfonate.

Physical properties of Benzo[b]thiophene-6-ol, 2-[4-[(methylsulfonyl)oxy]phenyl]-, 6-methanesulfonate are: (1)ACD/LogP: 4.351; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.35; (4)ACD/LogD (pH 7.4): 4.35; (5)ACD/BCF (pH 5.5): 1192.98; (6)ACD/BCF (pH 7.4): 1192.98; (7)ACD/KOC (pH 5.5): 5544.38; (8)ACD/KOC (pH 7.4): 5544.38; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 131.74 Å²; (13)Index of Refraction: 1.646; (14)Molar Refractivity: 97.529 cm³; (15)Molar Volume: 268.383 cm³; (16)Polarizability: 38.663×10^-24cm³; (17)Surface Tension: 60.12 dyne/cm; (18)Density: 1.485 g/cm³; (19)Flash Point: 334.859 °C; (20)Enthalpy of Vaporization: 89.797 kJ/mol; (21)Boiling Point: 630.078 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Benzo[b]thiophene-6-ol, 2-[4-[(methylsulfonyl)oxy]phenyl]-, 6-methanesulfonate: this chemical can be prepared by methanesulfonyl chloride and 6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thiophene at the ambient temperature. This reaction will need reagents 4-(dimethylamino)pyridine, pyridine. The yield is about 99%.

Uses of Benzo[b]thiophene-6-ol, 2-[4-[(methylsulfonyl)oxy]phenyl]-, 6-methanesulfonate: it can be used to produce C₂₇H₂₇NO₈S₃·ClH. It will need reagent AlCl₃ and solvent 1,2-dichloro-ethane with the reaction time of 16 hours. The yield is about 86%.

You can still convert the following datas into molecular structure:
(1)SMILES: CS(=O)(=O)Oc1ccc(cc1)c2cc3ccc(cc3s2)OS(C)(=O)=O
(2)Std. InChI: InChI=1S/C16H14O6S3/c1-24(17,18)21-13-6-3-11(4-7-13)15-9-12-5-8-14(10-16(12)23-15)22-25(2,19)20/h3-10H,1-2H3
(3)Std. InChIKey: OPKQAMCWGICRGH-UHFFFAOYSA-N