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122005-41-8 | Propanoic acid, 3,3'-thiobis-, bis(2-oxo-2-phenylethyl) ester (9CI)
CAS No: 122005-41-8 Catalog No: AG0016M4 MDL No:
Product Description
Catalog Number:
AG0016M4
Chemical Name:
Propanoic acid, 3,3'-thiobis-, bis(2-oxo-2-phenylethyl) ester (9CI)
CAS Number:
122005-41-8
Molecular Formula:
C22H22O6S
Molecular Weight:
414.4715
IUPAC Name:
phenacyl 3-(3-oxo-3-phenacyloxypropyl)sulfanylpropanoate
InChI:
InChI=1S/C22H22O6S/c23-19(17-7-3-1-4-8-17)15-27-21(25)11-13-29-14-12-22(26)28-16-20(24)18-9-5-2-6-10-18/h1-10H,11-16H2
InChI Key:
PKSAJSDHDWJNEO-UHFFFAOYSA-N
SMILES:
O=C(OCC(=O)c1ccccc1)CCSCCC(=O)OCC(=O)c1ccccc1
Properties
Complexity:
502
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.114g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.472g/mol
Monoisotopic Mass:
414.114g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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