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119555-59-8 | 2-Propanone, 3-methoxy-1-[(4-methylphenyl)sulfonyl]-1-(methylthio)-
CAS No: 119555-59-8 Catalog No: AG000IYE MDL No:
Product Description
Catalog Number:
AG000IYE
Chemical Name:
2-Propanone, 3-methoxy-1-[(4-methylphenyl)sulfonyl]-1-(methylthio)-
CAS Number:
119555-59-8
Molecular Formula:
C12H16O4S2
Molecular Weight:
288.3830
IUPAC Name:
3-methoxy-1-(4-methylphenyl)sulfonyl-1-methylsulfanylpropan-2-one
InChI:
InChI=1S/C12H16O4S2/c1-9-4-6-10(7-5-9)18(14,15)12(17-3)11(13)8-16-2/h4-7,12H,8H2,1-3H3
InChI Key:
DEMMELUQDLWMNL-UHFFFAOYSA-N
SMILES:
COCC(=O)C(S(=O)(=O)c1ccc(cc1)C)SC
Properties
Complexity:
364
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
288.049g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
288.376g/mol
Monoisotopic Mass:
288.049g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
94.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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