The H-D-Phe-OBzl·TOS, with the CAS registry number 28607-46-7, has the systematic name of (2R)-1-(benzyloxy)-1-oxo-3-phenylpropan-2-aminium 4-methylbenzenesulfonate. It belongs to the following product categories: Amino Acid Derivatives; Amino Acids; Amino Acids and Derivatives; Amino Acid Benzyl Esters; Amino Acids (C-Protected); Biochemistry. And the molecular formula of the chemical is C₂₃H₂₅NO₅S.

The characteristics of H-D-Phe-OBzl·TOS are as followings: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 7; (6)Polar Surface Area: 26.3 Å²; (7)Flash Point: 220.4 °C; (8)Enthalpy of Vaporization: 63.12 kJ/mol; (9)Boiling Point: 382.8 °C at 760 mmHg; (10)Vapour Pressure: 4.62E-06 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [O-]S(=O)(=O)c1ccc(cc1)C.O=C(OCc1ccccc1)[C@H]([NH3+])Cc2ccccc2
(2)InChI: InChI=1/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m1./s1
(3)InChIKey: ZLZGBBIPWXUQST-XFULWGLBBR