MONO-6-O-(P-TOLUENESULFONYL)-ALPHA-CYCLODEXTRIN

With the CAS registry number 32860-56-3, Mono-6-O-(p-toluenesulfonyl)-alpha-cyclodextrin is also named as 6-O-Tosyl-alpha-cyclodextrin. The product's categories are Cyclodextrins; Functional Materials; Macrocycles for Host-Guest Chemistry. In addition, its molecular formula is C₄₃H₆₆O₃₂S and its molecular weight is 1127.04.

The other characteristics of Mono-6-O-(p-toluenesulfonyl)-alpha-cyclodextrin can be summarized as: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 32; (7)#H bond donors: 17; (8)#Freely Rotating Bonds: 26; (9)Polar Surface Area: 506.42 Å²; (10)Index of Refraction: 1.593; (11)Molar Refractivity: 240.684 cm³; (12)Molar Volume: 710.236 cm³; (13)Polarizability: 95.415×10^-24cm³; (14)Surface Tension: 69.447 dyne/cm; (15)Density: 1.587 g/cm³; (16)Flash Point: 833.345 °C; (17)Melting point: 221-225 °C; (18)Enthalpy of Vaporization: 233.208 kJ/mol; (19)Boiling Point: 1454.324 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cc1ccc(cc1)S(=O)(=O)OCC2[C@@H]3C([C@@H]([C@H](O2)O[C@@H]4C(O[C@@H]([C@H](C4O)O)O[C@@H]5C(O[C@@H]([C@H](C5O)O)O[C@@H]6C(O[C@@H]([C@H](C6O)O)O[C@@H]7C(O[C@@H]([C@H](C7O)O)O[C@@H]8C(O[C@H](O3)[C@H](C8O)O)CO)CO)CO)CO)CO)O)O
(2)InChI: InChI=1/C43H66O32S/c1-12-2-4-13(5-3-12)76(61,62)63-11-19-37-25(54)31(60)43(69-19)74-36-18(10-48)67-41(29(58)23(36)52)72-34-16(8-46)65-39(27(56)21(34)50)70-32-14(6-44)64-38(26(55)20(32)49)71-33-15(7-45)66-40(28(57)22(33)51)73-35-17(9-47)68-42(75-37)30(59)24(35)53/h2-5,14-60H,6-11H2,1H3/t14,15,16,17,18,19,20,21,22,23,24,25,26-,27-,28-,29-,30-,31-,32+,33+,34+,35+,36+,37+,38+,39+,40+,41+,42+,43+/m0/s1
(3)InChIKey: ARQITQMHQNGIEE-FJFUKXEIBA