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Home > Nitro Compounds > 122876-03-3
122876-03-3 | 2-Pentanone, 5-nitro-5-(phenylsulfonyl)-
CAS No: 122876-03-3 Catalog No: AG000JNX MDL No:
Product Description
Catalog Number:
AG000JNX
Chemical Name:
2-Pentanone, 5-nitro-5-(phenylsulfonyl)-
CAS Number:
122876-03-3
Molecular Formula:
C11H13NO5S
Molecular Weight:
271.2896
IUPAC Name:
5-(benzenesulfonyl)-5-nitropentan-2-one
InChI:
InChI=1S/C11H13NO5S/c1-9(13)7-8-11(12(14)15)18(16,17)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3
InChI Key:
JWONQJHQXDAHFU-UHFFFAOYSA-N
SMILES:
CC(=O)CCC(S(=O)(=O)c1ccccc1)[N+](=O)[O-]
Properties
Complexity:
400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.051g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.287g/mol
Monoisotopic Mass:
271.051g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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