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Home > Nitro Compounds > 180297-57-8
180297-57-8 | 2-Methanesulfonyl-5-nitrobenzonitrile
CAS No: 180297-57-8 Catalog No: AG00I014 MDL No:MFCD28962761
Product Description
Catalog Number:
AG00I014
Chemical Name:
2-Methanesulfonyl-5-nitrobenzonitrile
CAS Number:
180297-57-8
Molecular Formula:
C8H6N2O4S
Molecular Weight:
226.2092
MDL Number:
MFCD28962761
IUPAC Name:
2-methylsulfonyl-5-nitrobenzonitrile
InChI:
InChI=1S/C8H6N2O4S/c1-15(13,14)8-3-2-7(10(11)12)4-6(8)5-9/h2-4H,1H3
InChI Key:
OTEUADHWTAXVNH-UHFFFAOYSA-N
SMILES:
N#Cc1cc(ccc1S(=O)(=O)C)[N+](=O)[O-]
Properties
Complexity:
397
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.005g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.206g/mol
Monoisotopic Mass:
226.005g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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