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Home > Nitro Compounds > 189128-69-6
189128-69-6 | Benzoic acid, 2-[[1-(4-methylphenyl)-2-nitroethyl]thio]-
CAS No: 189128-69-6 Catalog No: AG002HWJ MDL No:
Product Description
Catalog Number:
AG002HWJ
Chemical Name:
Benzoic acid, 2-[[1-(4-methylphenyl)-2-nitroethyl]thio]-
CAS Number:
189128-69-6
Molecular Formula:
C16H15NO4S
Molecular Weight:
317.3596
IUPAC Name:
2-[1-(4-methylphenyl)-2-nitroethyl]sulfanylbenzoic acid
InChI:
InChI=1S/C16H15NO4S/c1-11-6-8-12(9-7-11)15(10-17(20)21)22-14-5-3-2-4-13(14)16(18)19/h2-9,15H,10H2,1H3,(H,18,19)
InChI Key:
WQXRLDCXTRVGTH-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)CC(c1ccc(cc1)C)Sc1ccccc1C(=O)O
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.072g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
317.359g/mol
Monoisotopic Mass:
317.072g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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