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139716-32-8 | Benzothiazole, 6-hexyl-2-[4-(octyloxy)phenyl]-
CAS No: 139716-32-8 Catalog No: AG001BJR MDL No:
Product Description
Catalog Number:
AG001BJR
Chemical Name:
Benzothiazole, 6-hexyl-2-[4-(octyloxy)phenyl]-
CAS Number:
139716-32-8
Molecular Formula:
C27H37NOS
Molecular Weight:
423.6538
IUPAC Name:
6-hexyl-2-(4-octoxyphenyl)-1,3-benzothiazole
InChI:
InChI=1S/C27H37NOS/c1-3-5-7-9-10-12-20-29-24-17-15-23(16-18-24)27-28-25-19-14-22(21-26(25)30-27)13-11-8-6-4-2/h14-19,21H,3-13,20H2,1-2H3
InChI Key:
HLMSSQHWFHUEGJ-UHFFFAOYSA-N
SMILES:
CCCCCCCCOc1ccc(cc1)c1sc2c(n1)ccc(c2)CCCCCC
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
423.26g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
423.659g/mol
Monoisotopic Mass:
423.26g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
50.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.4
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