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113445-53-7 | Acetic acid, 2-[(2-benzoyl-3-oxo-1-phenylbutyl)thio]-
CAS No: 113445-53-7 Catalog No: AG0008LZ MDL No:
Product Description
Catalog Number:
AG0008LZ
Chemical Name:
Acetic acid, 2-[(2-benzoyl-3-oxo-1-phenylbutyl)thio]-
CAS Number:
113445-53-7
Molecular Formula:
C19H18O4S
Molecular Weight:
342.4088
IUPAC Name:
2-(2-benzoyl-3-oxo-1-phenylbutyl)sulfanylacetic acid
InChI:
InChI=1S/C19H18O4S/c1-13(20)17(18(23)14-8-4-2-5-9-14)19(24-12-16(21)22)15-10-6-3-7-11-15/h2-11,17,19H,12H2,1H3,(H,21,22)
InChI Key:
IUDYBFQVIUCEJX-UHFFFAOYSA-N
SMILES:
OC(=O)CSC(C(C(=O)c1ccccc1)C(=O)C)c1ccccc1
Properties
Complexity:
450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
342.093g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
342.409g/mol
Monoisotopic Mass:
342.093g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
96.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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