Home Sulfos methyl 4-methanesulfonyl-2-nitrobenzoate

methyl 4-methanesulfonyl-2-nitrobenzoate

CAS No.:
158581-07-8
Catalog Number:
AG01BB8S
Molecular Formula:
C9H9NO6S
Molecular Weight:
259.2359
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Product Description
Catalog Number:
AG01BB8S
Chemical Name:
methyl 4-methanesulfonyl-2-nitrobenzoate
CAS Number:
158581-07-8
Molecular Formula:
C9H9NO6S
Molecular Weight:
259.2359
MDL Number:
MFCD06204239
IUPAC Name:
methyl 4-methylsulfonyl-2-nitrobenzoate
InChI:
InChI=1S/C9H9NO6S/c1-16-9(11)7-4-3-6(17(2,14)15)5-8(7)10(12)13/h3-5H,1-2H3
InChI Key:
MMFJCNKKCLVQPG-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C
Properties
Complexity:
406  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.015g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.232g/mol
Monoisotopic Mass:
259.015g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  
Literature
Title Journal
Methyl 4-methyl-sulfonyl-2-nitro-benzoate. Acta crystallographica. Section E, Structure reports online 20100701
Properties