Home Nitros 2-(tert-butylsulfanyl)-5-nitrobenzoic acid

2-(tert-butylsulfanyl)-5-nitrobenzoic acid

CAS No.:
1019539-13-9
Catalog Number:
AG01A4Z2
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
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Product Description
Catalog Number:
AG01A4Z2
Chemical Name:
2-(tert-butylsulfanyl)-5-nitrobenzoic acid
CAS Number:
1019539-13-9
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
MDL Number:
MFCD11136042
IUPAC Name:
2-tert-butylsulfanyl-5-nitrobenzoic acid
InChI:
InChI=1S/C11H13NO4S/c1-11(2,3)17-9-5-4-7(12(15)16)6-8(9)10(13)14/h4-6H,1-3H3,(H,13,14)
InChI Key:
GZFFGWKJXGOJFG-UHFFFAOYSA-N
SMILES:
OC(=O)c1cc(ccc1SC(C)(C)C)[N+](=O)[O-]
Properties
Complexity:
308  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.057g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
255.288g/mol
Monoisotopic Mass:
255.057g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  
Properties