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Home > Nitro Compounds > 114562-81-1
114562-81-1 | 1,3-Benzenedisulfonic acid, 2,4,6-trinitro-
CAS No: 114562-81-1 Catalog No: AG000EPA MDL No:
Product Description
Catalog Number:
AG000EPA
Chemical Name:
1,3-Benzenedisulfonic acid, 2,4,6-trinitro-
CAS Number:
114562-81-1
Molecular Formula:
C6H3N3O12S2
Molecular Weight:
373.2309
IUPAC Name:
2,4,6-trinitrobenzene-1,3-disulfonic acid
InChI:
InChI=1S/C6H3N3O12S2/c10-7(11)2-1-3(8(12)13)6(23(19,20)21)4(9(14)15)5(2)22(16,17)18/h1H,(H,16,17,18)(H,19,20,21)
InChI Key:
QVNYLDMHFXSNFU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1c(c(cc(c1S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.916g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
373.219g/mol
Monoisotopic Mass:
372.916g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
263A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.1
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