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7597-47-9 | Propanoic acid,3-[(4-nitrophenyl)thio]-, methyl ester
CAS No: 7597-47-9 Catalog No: AG005GYJ MDL No:
Product Description
Catalog Number:
AG005GYJ
Chemical Name:
Propanoic acid,3-[(4-nitrophenyl)thio]-, methyl ester
CAS Number:
7597-47-9
Molecular Formula:
C10H11NO4S
Molecular Weight:
241.2636
IUPAC Name:
methyl 3-(4-nitrophenyl)sulfanylpropanoate
InChI:
InChI=1S/C10H11NO4S/c1-15-10(12)6-7-16-9-4-2-8(3-5-9)11(13)14/h2-5H,6-7H2,1H3
InChI Key:
SNRGBLHQKWCUHS-UHFFFAOYSA-N
SMILES:
COC(=O)CCSc1ccc(cc1)[N+](=O)[O-]
NSC Number:
56881
Properties
Complexity:
246
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.041g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
241.261g/mol
Monoisotopic Mass:
241.041g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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