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89754-46-1 | Propanoic acid, 2-(4-dibenzofuranylthio)-, (4-nitrophenyl)methyl ester
CAS No: 89754-46-1 Catalog No: AG0040B3 MDL No:
Product Description
Catalog Number:
AG0040B3
Chemical Name:
Propanoic acid, 2-(4-dibenzofuranylthio)-, (4-nitrophenyl)methyl ester
CAS Number:
89754-46-1
Molecular Formula:
C22H17NO5S
Molecular Weight:
407.4391
IUPAC Name:
(4-nitrophenyl)methyl 2-dibenzofuran-4-ylsulfanylpropanoate
InChI:
InChI=1S/C22H17NO5S/c1-14(22(24)27-13-15-9-11-16(12-10-15)23(25)26)29-20-8-4-6-18-17-5-2-3-7-19(17)28-21(18)20/h2-12,14H,13H2,1H3
InChI Key:
YDPUFGUJYXGSBY-UHFFFAOYSA-N
SMILES:
O=C(C(Sc1cccc2c1oc1c2cccc1)C)OCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
407.083g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
407.44g/mol
Monoisotopic Mass:
407.083g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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