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139101-20-5 | Butanoic acid, 3-oxo-2-(phenylthio)-, phenylmethyl ester
CAS No: 139101-20-5 Catalog No: AG001A9O MDL No:
Product Description
Catalog Number:
AG001A9O
Chemical Name:
Butanoic acid, 3-oxo-2-(phenylthio)-, phenylmethyl ester
CAS Number:
139101-20-5
Molecular Formula:
C17H16O3S
Molecular Weight:
300.3721
IUPAC Name:
benzyl 3-oxo-2-phenylsulfanylbutanoate
InChI:
InChI=1S/C17H16O3S/c1-13(18)16(21-15-10-6-3-7-11-15)17(19)20-12-14-8-4-2-5-9-14/h2-11,16H,12H2,1H3
InChI Key:
JRAURNOHKYDRHK-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(=O)OCc1ccccc1)Sc1ccccc1
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.082g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.372g/mol
Monoisotopic Mass:
300.082g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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