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Home > Nitro Compounds > 132898-37-4
132898-37-4 | 1,3-Benzenedisulfonic acid, 1,3-bis[(2,6-dinitrophenyl)methyl] ester
CAS No: 132898-37-4 Catalog No: AG0011CI MDL No:
Product Description
Catalog Number:
AG0011CI
Chemical Name:
1,3-Benzenedisulfonic acid, 1,3-bis[(2,6-dinitrophenyl)methyl] ester
CAS Number:
132898-37-4
Molecular Formula:
C20H14N4O14S2
Molecular Weight:
598.4736
IUPAC Name:
bis[(2,6-dinitrophenyl)methyl] benzene-1,3-disulfonate
InChI:
InChI=1S/C20H14N4O14S2/c25-21(26)17-6-2-7-18(22(27)28)15(17)11-37-39(33,34)13-4-1-5-14(10-13)40(35,36)38-12-16-19(23(29)30)8-3-9-20(16)24(31)32/h1-10H,11-12H2
InChI Key:
JRKBARVPPQIJRZ-UHFFFAOYSA-N
SMILES:
O=S(=O)(c1cccc(c1)S(=O)(=O)OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-])OCc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
1030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
597.995g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
598.466g/mol
Monoisotopic Mass:
597.995g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
287A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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