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913835-95-7
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Basic Information
CAS No.: 913835-95-7
Name: 4-[N-BENZYL-N-(4-METHOXYBENZYL)SULPHAMOYL]BENZENEBORONIC ACID 98
Molecular Structure:
Molecular Structure of 913835-95-7 (4-[N-BENZYL-N-(4-METHOXYBENZYL)SULPHAMOYL]BENZENEBORONIC ACID 98)
Formula: C21H22BNO5S
Molecular Weight: 411.27908
Synonyms: Boronicacid, [4-[[[(4-methoxyphenyl)methyl](phenylmethyl)amino]sulfonyl]phenyl]- (9CI);
Density: 1.34 g/cm3
Melting Point: 95-98
Boiling Point: 632.9 °C at 760 mmHg
Flash Point: 336.6 °C
Hazard Symbols: Xi
PSA: 95.45000
LogP: 2.84690
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Specification

The Boronicacid, B-[4-[[[(4-methoxyphenyl)methyl](phenylmethyl)amino]sulfonyl]phenyl]-, with CAS registry number 913835-95-7, belongs to the following product categories: (1)Blocks; (2)Boronic Acids. It has the systematic name of [4-[benzyl-[(4-methoxyphenyl)methyl]sulfamoyl]phenyl]boronic acid. And the chemical formula of this chemical is C21H22BNO5S.

Physical properties of Boronicacid, B-[4-[[[(4-methoxyphenyl)methyl](phenylmethyl)amino]sulfonyl]phenyl]-: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.35; (4)ACD/LogD (pH 7.4): 4.21; (5)#H bond acceptors: 6; (6)#H bond donors: 2; (7)#Freely Rotating Bonds: 10; (8)Polar Surface Area: 95.45 Å2; (9)Index of Refraction: 1.644; (10)Molar Refractivity: 111.03 cm3; (11)Molar Volume: 306.4 cm3; (12)Polarizability: 44.01×10-24cm3; (13)Surface Tension: 62.7 dyne/cm; (14)Density: 1.34 g/cm3; (15)Flash Point: 336.6 °C; (16)Enthalpy of Vaporization: 98.35 kJ/mol; (17)Boiling Point: 632.9 °C at 760 mmHg; (18)Vapour Pressure: 6.88E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: B(c1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)Cc3ccc(cc3)OC)(O)O
(2)InChI: InChI=1/C21H22BNO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14,24-25H,15-16H2,1H3
(3)InChIKey: KVYLYENGQVBOPD-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C21H22BNO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14,24-25H,15-16H2,1H3
(5)Std. InChIKey: KVYLYENGQVBOPD-UHFFFAOYSA-N