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Home > Nitro Compounds > 29110-68-7
29110-68-7 | Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-, 1-methanesulfonate
CAS No: 29110-68-7 Catalog No: AG002XDL MDL No:
Product Description
Catalog Number:
AG002XDL
Chemical Name:
Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-, 1-methanesulfonate
CAS Number:
29110-68-7
Molecular Formula:
C11H14N2O7S
Molecular Weight:
318.3031
IUPAC Name:
(2-tert-butyl-4,6-dinitrophenyl) methanesulfonate
InChI:
InChI=1S/C11H14N2O7S/c1-11(2,3)8-5-7(12(14)15)6-9(13(16)17)10(8)20-21(4,18)19/h5-6H,1-4H3
InChI Key:
XKKQXGQLSJXQOS-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(cc(c1OS(=O)(=O)C)C(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
509
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.052g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
318.3g/mol
Monoisotopic Mass:
318.052g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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