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Home > Nitro Compounds > 89303-20-8
89303-20-8 | Benzonitrile, 4-nitro-3-[(phenylsulfonyl)methyl]-
CAS No: 89303-20-8 Catalog No: AG003YN3 MDL No:
Product Description
Catalog Number:
AG003YN3
Chemical Name:
Benzonitrile, 4-nitro-3-[(phenylsulfonyl)methyl]-
CAS Number:
89303-20-8
Molecular Formula:
C14H10N2O4S
Molecular Weight:
302.3052
IUPAC Name:
3-(benzenesulfonylmethyl)-4-nitrobenzonitrile
InChI:
InChI=1S/C14H10N2O4S/c15-9-11-6-7-14(16(17)18)12(8-11)10-21(19,20)13-4-2-1-3-5-13/h1-8H,10H2
InChI Key:
RBQKNDFIHPFECP-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)CS(=O)(=O)c1ccccc1)[N+](=O)[O-]
Properties
Complexity:
519
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.036g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
302.304g/mol
Monoisotopic Mass:
302.036g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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