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Home > Nitro Compounds > 156839-99-5
156839-99-5 | Benzenesulfonic acid, 3-nitro-, 2,4-dinitrophenyl ester
CAS No: 156839-99-5 Catalog No: AG001P1B MDL No:
Product Description
Catalog Number:
AG001P1B
Chemical Name:
Benzenesulfonic acid, 3-nitro-, 2,4-dinitrophenyl ester
CAS Number:
156839-99-5
Molecular Formula:
C12H7N3O9S
Molecular Weight:
369.2637
IUPAC Name:
(2,4-dinitrophenyl) 3-nitrobenzenesulfonate
InChI:
InChI=1S/C12H7N3O9S/c16-13(17)8-2-1-3-10(6-8)25(22,23)24-12-5-4-9(14(18)19)7-11(12)15(20)21/h1-7H
InChI Key:
FAIGQWXJFSNFRZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1OS(=O)(=O)c1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
368.99g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
369.26g/mol
Monoisotopic Mass:
368.99g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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