163714-99-6
(4R-TRANS)-1,3-DIOXOLANE-4-METHANOL,2,2-DIMETHYL-5-[(2-NITRO-1H-IMIDAZOL-1-YL)METHYL]-,4-METHYLBENZENESULFONATE (ESTER)
Name(4R-TRANS)-1,3-DIOXOLANE-4-METHANOL,2,2-DIMETHYL-5-[(2-NITRO-1H-IMIDAZOL-1-YL)METHYL]-,4-METHYLBENZENESULFONATE (ESTER)
1Identification
【Name】
(4R-TRANS)-1,3-DIOXOLANE-4-METHANOL,2,2-DIMETHYL-5-[(2-NITRO-1H-IMIDAZOL-1-YL)METHYL]-,4-METHYLBENZENESULFONATE (ESTER)
【CAS】
【MDL】
MFCD17018730
【English Synonyms】
【Formula】
C17 H21 N3 O7 S
【MolWeight】
411.433
【Inchi】
InChI=1S/C17H21N3O7S/c1-12-4-6-13(7-5-12)28(23,24)25-11-15-14(26-17(2,3)27-15)10-19-9-8-18-16(19)20(21)22/h4-9,14-15H,10-11H2,1-3H3/t14-,15-/m1/s1
【InChIKey】
InChIKey=FEGOOYYSZCDVQQ-HUUCEWRRSA-N
【SMILES】
Cc1ccc(cc1)S(=O)(=O)OC[C@@H]2[C@H](OC(O2)(C)C)Cn3ccnc3[N+](=O)[O-]
【MOL File】
(4R-TRANS)-1,3-DIOXO….mol
2Chemical and Physical Properties
【Computed Properties】
H bond donor:0
H bond acceptor:10
XLogP3:2.0
Bulk/Fine:F
3Material Safety Data Sheet(MSDS)
4CML File
(4R-TRANS)-1,3-DIOXOLANE-4-METHANOL,2,2-DIMETHYL-5-[(2-NITRO-1H-IMIDAZOL-1-YL)METHYL]-,4-METHYLBENZENESULFONATE (ESTER).cml