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88356-91-6 | Propanoic acid, 3-[[4-(2-oxopropyl)phenyl]thio]-, methyl ester
CAS No: 88356-91-6 Catalog No: AG0045OQ MDL No:
Product Description
Catalog Number:
AG0045OQ
Chemical Name:
Propanoic acid, 3-[[4-(2-oxopropyl)phenyl]thio]-, methyl ester
CAS Number:
88356-91-6
Molecular Formula:
C13H16O3S
Molecular Weight:
252.3293
IUPAC Name:
methyl 3-[4-(2-oxopropyl)phenyl]sulfanylpropanoate
InChI:
InChI=1S/C13H16O3S/c1-10(14)9-11-3-5-12(6-4-11)17-8-7-13(15)16-2/h3-6H,7-9H2,1-2H3
InChI Key:
BCZLSZDSKONLCJ-UHFFFAOYSA-N
SMILES:
COC(=O)CCSc1ccc(cc1)CC(=O)C
Properties
Complexity:
257
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
252.082g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
252.328g/mol
Monoisotopic Mass:
252.082g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
68.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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