Home Sulfos Benzoic acid, 3-(methylsulfonyl)-5-nitro-

Benzoic acid, 3-(methylsulfonyl)-5-nitro-

CAS No.:
58123-66-3
Catalog Number:
AG00IACG
Molecular Formula:
C8H7NO6S
Molecular Weight:
245.2093
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Product Description
Catalog Number:
AG00IACG
Chemical Name:
Benzoic acid, 3-(methylsulfonyl)-5-nitro-
CAS Number:
58123-66-3
Molecular Formula:
C8H7NO6S
Molecular Weight:
245.2093
MDL Number:
MFCD12173027
IUPAC Name:
3-methylsulfonyl-5-nitrobenzoic acid
InChI:
InChI=1S/C8H7NO6S/c1-16(14,15)7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
InChI Key:
ZZNYBVMFYCWKIZ-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(cc(c1)S(=O)(=O)C)[N+](=O)[O-]
Properties
Complexity:
392  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.999g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
245.205g/mol
Monoisotopic Mass:
244.999g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5  
Properties