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87228-59-9 | 2-Tridecanone, 1-[(4-methylphenyl)sulfonyl]-1-(methylthio)-
CAS No: 87228-59-9 Catalog No: AG004RPA MDL No:
Product Description
Catalog Number:
AG004RPA
Chemical Name:
2-Tridecanone, 1-[(4-methylphenyl)sulfonyl]-1-(methylthio)-
CAS Number:
87228-59-9
Molecular Formula:
C21H34O3S2
Molecular Weight:
398.6229
IUPAC Name:
1-(4-methylphenyl)sulfonyl-1-methylsulfanyltridecan-2-one
InChI:
InChI=1S/C21H34O3S2/c1-4-5-6-7-8-9-10-11-12-13-20(22)21(25-3)26(23,24)19-16-14-18(2)15-17-19/h14-17,21H,4-13H2,1-3H3
InChI Key:
VJASDQIAMDPNHG-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCC(=O)C(S(=O)(=O)c1ccc(cc1)C)SC
Properties
Complexity:
474
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.195g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.62g/mol
Monoisotopic Mass:
398.195g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
84.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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