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Home > Nitro Compounds > 88791-50-8
88791-50-8 | 2-(4-methylphenyl)sulfonyloxy-1,3-dinitro-benzene
CAS No: 88791-50-8 Catalog No: AG004B12 MDL No:
Product Description
Catalog Number:
AG004B12
Chemical Name:
2-(4-methylphenyl)sulfonyloxy-1,3-dinitro-benzene
CAS Number:
88791-50-8
Molecular Formula:
C13H10N2O7S
Molecular Weight:
338.2927
IUPAC Name:
(2,6-dinitrophenyl) 4-methylbenzenesulfonate
InChI:
InChI=1S/C13H10N2O7S/c1-9-5-7-10(8-6-9)23(20,21)22-13-11(14(16)17)3-2-4-12(13)15(18)19/h2-8H,1H3
InChI Key:
PYDFYMHTVORUGG-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]
NSC Number:
95817
Properties
Complexity:
518
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
338.021g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
338.29g/mol
Monoisotopic Mass:
338.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
143A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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