Home Nitros 4-methoxy-5-(methylsulfanyl)-2-nitrobenzoic acid

4-methoxy-5-(methylsulfanyl)-2-nitrobenzoic acid

CAS No.:
1258640-38-8
Catalog Number:
AG01AAI7
Molecular Formula:
C9H9NO5S
Molecular Weight:
243.2365
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Product Description
Catalog Number:
AG01AAI7
Chemical Name:
4-methoxy-5-(methylsulfanyl)-2-nitrobenzoic acid
CAS Number:
1258640-38-8
Molecular Formula:
C9H9NO5S
Molecular Weight:
243.2365
IUPAC Name:
4-methoxy-5-methylsulfanyl-2-nitrobenzoic acid
InChI:
InChI=1S/C9H9NO5S/c1-15-7-4-6(10(13)14)5(9(11)12)3-8(7)16-2/h3-4H,1-2H3,(H,11,12)
InChI Key:
GTAANEOXZIUSGB-UHFFFAOYSA-N
SMILES:
COc1cc([N+](=O)[O-])c(cc1SC)C(=O)O
Properties
Complexity:
280  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
243.02g/mol
Formal Charge:
0
Heavy Atom Count:
16  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
243.233g/mol
Monoisotopic Mass:
243.02g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8  
Properties