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115687-61-1 | 6-Oxa-3-thia-2,4-diazaoctanoic acid, 5-oxo-2,4-bis[2-(4-phenoxyphenoxy)ethyl]-, ethyl ester, 3-oxide (9CI)
CAS No: 115687-61-1 Catalog No: AG000GR8 MDL No:
Product Description
Catalog Number:
AG000GR8
Chemical Name:
6-Oxa-3-thia-2,4-diazaoctanoic acid, 5-oxo-2,4-bis[2-(4-phenoxyphenoxy)ethyl]-, ethyl ester, 3-oxide (9CI)
CAS Number:
115687-61-1
Molecular Formula:
C34H36N2O9S
Molecular Weight:
648.7226
IUPAC Name:
ethyl N-[ethoxycarbonyl-[2-(4-phenoxyphenoxy)ethyl]sulfinamoyl]-N-[2-(4-phenoxyphenoxy)ethyl]carbamate
InChI:
InChI=1S/C34H36N2O9S/c1-3-40-33(37)35(23-25-42-27-15-19-31(20-16-27)44-29-11-7-5-8-12-29)46(39)36(34(38)41-4-2)24-26-43-28-17-21-32(22-18-28)45-30-13-9-6-10-14-30/h5-22H,3-4,23-26H2,1-2H3
InChI Key:
HCURRXLEKQOBKA-UHFFFAOYSA-N
SMILES:
CCOC(=O)N(S(=O)N(C(=O)OCC)CCOc1ccc(cc1)Oc1ccccc1)CCOc1ccc(cc1)Oc1ccccc1
Properties
Complexity:
829
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
648.214g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
648.727g/mol
Monoisotopic Mass:
648.214g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
132A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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