Home Nitros 4-(benzylsulfanyl)-3-nitrobenzoic acid

4-(benzylsulfanyl)-3-nitrobenzoic acid

CAS No.:
82964-59-8
Catalog Number:
AG01B8K9
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
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Product Description
Catalog Number:
AG01B8K9
Chemical Name:
4-(benzylsulfanyl)-3-nitrobenzoic acid
CAS Number:
82964-59-8
Molecular Formula:
C14H11NO4S
Molecular Weight:
289.3064
MDL Number:
MFCD06203402
IUPAC Name:
4-benzylsulfanyl-3-nitrobenzoic acid
InChI:
InChI=1S/C14H11NO4S/c16-14(17)11-6-7-13(12(8-11)15(18)19)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChI Key:
MVMJKMPQPHNZEF-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1SCc1ccccc1)C(=O)O
Properties
Complexity:
352  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.041g/mol
Formal Charge:
0
Heavy Atom Count:
20  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
289.305g/mol
Monoisotopic Mass:
289.041g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Properties