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80853-78-7 | 1-[1-[[3-(4-methoxyphenoxy)phenyl]methoxy]-2-methyl-propan-2-yl]-4-methylsulfanyl-benzene
CAS No: 80853-78-7 Catalog No: AG005IOE MDL No:
Product Description
Catalog Number:
AG005IOE
Chemical Name:
1-[1-[[3-(4-methoxyphenoxy)phenyl]methoxy]-2-methyl-propan-2-yl]-4-methylsulfanyl-benzene
CAS Number:
80853-78-7
Molecular Formula:
C25H28O3S
Molecular Weight:
408.5530
IUPAC Name:
1-methoxy-4-[3-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]phenoxy]benzene
InChI:
InChI=1S/C25H28O3S/c1-25(2,20-8-14-24(29-4)15-9-20)18-27-17-19-6-5-7-23(16-19)28-22-12-10-21(26-3)11-13-22/h5-16H,17-18H2,1-4H3
InChI Key:
KTUAKICCQJLJAB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Oc1cccc(c1)COCC(c1ccc(cc1)SC)(C)C
Properties
Complexity:
453
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.176g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.556g/mol
Monoisotopic Mass:
408.176g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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