Home Nitros 2-(ethylsulfanyl)-5-nitrobenzoic acid

2-(ethylsulfanyl)-5-nitrobenzoic acid

CAS No.:
1019613-59-2
Catalog Number:
AG01A3HL
Molecular Formula:
C9H9NO4S
Molecular Weight:
227.2371
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Product Description
Catalog Number:
AG01A3HL
Chemical Name:
2-(ethylsulfanyl)-5-nitrobenzoic acid
CAS Number:
1019613-59-2
Molecular Formula:
C9H9NO4S
Molecular Weight:
227.2371
MDL Number:
MFCD11136036
IUPAC Name:
2-ethylsulfanyl-5-nitrobenzoic acid
InChI:
InChI=1S/C9H9NO4S/c1-2-15-8-4-3-6(10(13)14)5-7(8)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChI Key:
IJTCOUXINTZYDS-UHFFFAOYSA-N
SMILES:
CCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
Properties
Complexity:
253  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.025g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
227.234g/mol
Monoisotopic Mass:
227.025g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  
Properties