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89278-19-3 | Benzeneacetic acid, 2-nitro-5-(phenylthio)-, 1,1-dimethylethyl ester
CAS No: 89278-19-3 Catalog No: AG0040RH MDL No:
Product Description
Catalog Number:
AG0040RH
Chemical Name:
Benzeneacetic acid, 2-nitro-5-(phenylthio)-, 1,1-dimethylethyl ester
CAS Number:
89278-19-3
Molecular Formula:
C18H19NO4S
Molecular Weight:
345.4128
IUPAC Name:
tert-butyl 2-(2-nitro-5-phenylsulfanylphenyl)acetate
InChI:
InChI=1S/C18H19NO4S/c1-18(2,3)23-17(20)12-13-11-15(9-10-16(13)19(21)22)24-14-7-5-4-6-8-14/h4-11H,12H2,1-3H3
InChI Key:
WIZDHFIUEUCKPR-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)Cc1cc(ccc1[N+](=O)[O-])Sc1ccccc1
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
345.413g/mol
Monoisotopic Mass:
345.103g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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