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Home > Nitro Compounds > 34111-96-1
34111-96-1 | 1-Nitro-3-[(phenylsulfonyl)methyl]benzene
CAS No: 34111-96-1 Catalog No: AG01EVLI MDL No:
Product Description
Catalog Number:
AG01EVLI
Chemical Name:
1-Nitro-3-[(phenylsulfonyl)methyl]benzene
CAS Number:
34111-96-1
Molecular Formula:
C13H11NO4S
Molecular Weight:
277.2957
IUPAC Name:
1-(benzenesulfonylmethyl)-3-nitrobenzene
InChI:
InChI=1S/C13H11NO4S/c15-14(16)12-6-4-5-11(9-12)10-19(17,18)13-7-2-1-3-8-13/h1-9H,10H2
InChI Key:
QONDKTIYNBGJII-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc(c1)CS(=O)(=O)c1ccccc1
Properties
Complexity:
403
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.041g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.294g/mol
Monoisotopic Mass:
277.041g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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