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Home > Nitro Compounds > 81012-90-0
81012-90-0 | Sulfuric acid,mono(4-nitrophenyl) ester, potassium salt, hydrate (1:1:1)
CAS No: 81012-90-0 Catalog No: AG0050H0 MDL No:
Product Description
Catalog Number:
AG0050H0
Chemical Name:
Sulfuric acid,mono(4-nitrophenyl) ester, potassium salt, hydrate (1:1:1)
CAS Number:
81012-90-0
Molecular Formula:
C6H6KNO6S
Molecular Weight:
259.2782
IUPAC Name:
potassium;4-nitrobenzenesulfonate;hydrate
InChI:
InChI=1S/C6H5NO5S.K.H2O/c8-7(9)5-1-3-6(4-2-5)13(10,11)12;;/h1-4H,(H,10,11,12);;1H2/q;+1;/p-1
InChI Key:
OSJFYSGSLOWHLB-UHFFFAOYSA-M
SMILES:
[O-][N+](=O)c1ccc(cc1)S(=O)(=O)[O-].O.[K+]
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.955g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.273g/mol
Monoisotopic Mass:
258.955g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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