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823801-81-6 | Acetic acid, [(4-acetyl-5-methyl-2-nitrophenyl)thio]-
CAS No: 823801-81-6 Catalog No: AG005CX2 MDL No:
Product Description
Catalog Number:
AG005CX2
Chemical Name:
Acetic acid, [(4-acetyl-5-methyl-2-nitrophenyl)thio]-
CAS Number:
823801-81-6
Molecular Formula:
C11H11NO5S
Molecular Weight:
269.2737
IUPAC Name:
2-(4-acetyl-5-methyl-2-nitrophenyl)sulfanylacetic acid
InChI:
InChI=1S/C11H11NO5S/c1-6-3-10(18-5-11(14)15)9(12(16)17)4-8(6)7(2)13/h3-4H,5H2,1-2H3,(H,14,15)
InChI Key:
TZJMKQZUOJZTOO-UHFFFAOYSA-N
SMILES:
OC(=O)CSc1cc(C)c(cc1[N+](=O)[O-])C(=O)C
Properties
Complexity:
354
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.036g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
269.271g/mol
Monoisotopic Mass:
269.036g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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