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100749-27-7 | 1,5-Pentanedione, 2-(methylsulfinyl)-1,5-diphenyl-
CAS No: 100749-27-7 Catalog No: AG0002S2 MDL No:
Product Description
Catalog Number:
AG0002S2
Chemical Name:
1,5-Pentanedione, 2-(methylsulfinyl)-1,5-diphenyl-
CAS Number:
100749-27-7
Molecular Formula:
C18H18O3S
Molecular Weight:
314.3987
IUPAC Name:
2-methylsulfinyl-1,5-diphenylpentane-1,5-dione
InChI:
InChI=1S/C18H18O3S/c1-22(21)17(18(20)15-10-6-3-7-11-15)13-12-16(19)14-8-4-2-5-9-14/h2-11,17H,12-13H2,1H3
InChI Key:
ZKESDVCVNVNKNT-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CCC(C(=O)c1ccccc1)S(=O)C
Properties
Complexity:
407
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.098g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.399g/mol
Monoisotopic Mass:
314.098g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
70.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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