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86570-93-6 | Benzoic acid, 4-cyano-, 4-(5-hexyl-1,3-dithian-2-yl)phenyl ester
CAS No: 86570-93-6 Catalog No: AG004LFH MDL No:
Product Description
Catalog Number:
AG004LFH
Chemical Name:
Benzoic acid, 4-cyano-, 4-(5-hexyl-1,3-dithian-2-yl)phenyl ester
CAS Number:
86570-93-6
Molecular Formula:
C24H27NO2S2
Molecular Weight:
425.6067
IUPAC Name:
[4-(5-hexyl-1,3-dithian-2-yl)phenyl] 4-cyanobenzoate
InChI:
InChI=1S/C24H27NO2S2/c1-2-3-4-5-6-19-16-28-24(29-17-19)21-11-13-22(14-12-21)27-23(26)20-9-7-18(15-25)8-10-20/h7-14,19,24H,2-6,16-17H2,1H3
InChI Key:
GLUKZKOCZCCTRW-UHFFFAOYSA-N
SMILES:
CCCCCCC1CSC(SC1)c1ccc(cc1)OC(=O)c1ccc(cc1)C#N
Properties
Complexity:
536
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
425.148g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
425.605g/mol
Monoisotopic Mass:
425.148g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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