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Home > Nitro Compounds > 51572-44-2
51572-44-2 | 4-(ethylsulphonyl)-2-nitroanisole
CAS No: 51572-44-2 Catalog No: AG01EWAW MDL No:
Product Description
Catalog Number:
AG01EWAW
Chemical Name:
4-(ethylsulphonyl)-2-nitroanisole
CAS Number:
51572-44-2
Molecular Formula:
C9H11NO5S
Molecular Weight:
245.2523
IUPAC Name:
4-ethylsulfonyl-1-methoxy-2-nitrobenzene
InChI:
InChI=1S/C9H11NO5S/c1-3-16(13,14)7-4-5-9(15-2)8(6-7)10(11)12/h4-6H,3H2,1-2H3
InChI Key:
KQNHOMGPULSGTA-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1[N+](=O)[O-])S(=O)(=O)CC
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.036g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.249g/mol
Monoisotopic Mass:
245.036g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
97.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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