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Home > Nitro Compounds > 88078-53-9
88078-53-9 | 2-Propenoic acid, 2-(ethoxythioxomethyl)-3-(4-nitrophenyl)-, ethyl ester
CAS No: 88078-53-9 Catalog No: AG004HPE MDL No:
Product Description
Catalog Number:
AG004HPE
Chemical Name:
2-Propenoic acid, 2-(ethoxythioxomethyl)-3-(4-nitrophenyl)-, ethyl ester
CAS Number:
88078-53-9
Molecular Formula:
C14H15NO5S
Molecular Weight:
309.3376
IUPAC Name:
ethyl 2-ethoxycarbothioyl-3-(4-nitrophenyl)prop-2-enoate
InChI:
InChI=1S/C14H15NO5S/c1-3-19-13(16)12(14(21)20-4-2)9-10-5-7-11(8-6-10)15(17)18/h5-9H,3-4H2,1-2H3
InChI Key:
LNJVWDTVXKRCGM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(=Cc1ccc(cc1)[N+](=O)[O-])C(=S)OCC
Properties
Complexity:
422
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
309.067g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
309.336g/mol
Monoisotopic Mass:
309.067g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.6
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