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

2-(butylsulfanyl)-5-nitrobenzoic acid

CAS No.:
154072-75-0
Catalog Number:
AG01A4Z5
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
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Product Description
Catalog Number:
AG01A4Z5
Chemical Name:
2-(butylsulfanyl)-5-nitrobenzoic acid
CAS Number:
154072-75-0
Molecular Formula:
C11H13NO4S
Molecular Weight:
255.2902
MDL Number:
MFCD12643436
IUPAC Name:
2-butylsulfanyl-5-nitrobenzoic acid
InChI:
InChI=1S/C11H13NO4S/c1-2-3-6-17-10-5-4-8(12(15)16)7-9(10)11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChI Key:
UUMXEJUGKWJNLN-UHFFFAOYSA-N
SMILES:
CCCCSc1ccc(cc1C(=O)O)[N+](=O)[O-]
Properties
Complexity:
279  
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:
5  
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2  
Properties