Boronic acid,B-[3-(ethylsulfonyl)phenyl]- (845870-47-5)

The 3-Ethylsulfonylphenylboronic acid, with CAS registry number 845870-47-5, belongs to the following product categorie: Boronic Acid. Its systematic name and its IUPAC name are the same, which is [3-(ethylsulfonyl)phenyl]boronic acid. And this chemical is a kind of off-white cryst.

Physical properties about this chemical are: (1)ACD/LogP: 0.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.39; (4)ACD/BCF (pH 5.5): 1.16; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 38.44; (7)ACD/KOC (pH 7.4): 12.89; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 82.98 Å²; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 51.36 cm³; (14)Molar Volume: 159.5 cm³; (15)Polarizability: 20.36×10^-24cm³; (16)Surface Tension: 52.5 dyne/cm; (17)Enthalpy of Vaporization: 77.98 kJ/mol; (18)Vapour Pressure: 6.88E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OB(O)c1cc(ccc1)S(=O)(=O)CC
(2)InChI: InChI=1/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
(3)InChIKey: YGPHBSVMNUNGBH-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C8H11BO4S/c1-2-14(12,13)8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
(5)Std. InChIKey: YGPHBSVMNUNGBH-UHFFFAOYSA-N