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89563-30-4 | Butanoic acid, 3-[(acetylthio)methyl]-4-chloro-4-oxo-, phenylmethyl ester
CAS No: 89563-30-4 Catalog No: AG003ZCK MDL No:
Product Description
Catalog Number:
AG003ZCK
Chemical Name:
Butanoic acid, 3-[(acetylthio)methyl]-4-chloro-4-oxo-, phenylmethyl ester
CAS Number:
89563-30-4
Molecular Formula:
C14H15ClO4S
Molecular Weight:
314.7845
IUPAC Name:
benzyl 3-(acetylsulfanylmethyl)-4-chloro-4-oxobutanoate
InChI:
InChI=1S/C14H15ClO4S/c1-10(16)20-9-12(14(15)18)7-13(17)19-8-11-5-3-2-4-6-11/h2-6,12H,7-9H2,1H3
InChI Key:
OSHLAVVGTZFIIT-UHFFFAOYSA-N
SMILES:
O=C(CC(C(=O)Cl)CSC(=O)C)OCc1ccccc1
Properties
Complexity:
353
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.038g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.78g/mol
Monoisotopic Mass:
314.038g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
85.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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