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Home > Imidazoles > 96563-85-8
96563-85-8 | Octanoic acid, 8-[(1,4,5-triphenyl-1H-imidazol-2-yl)thio]-, methyl ester
CAS No: 96563-85-8 Catalog No: AG006QOF MDL No:
Product Description
Catalog Number:
AG006QOF
Chemical Name:
Octanoic acid, 8-[(1,4,5-triphenyl-1H-imidazol-2-yl)thio]-, methyl ester
CAS Number:
96563-85-8
Molecular Formula:
C30H32N2O2S
Molecular Weight:
484.6523
IUPAC Name:
methyl 8-(1,4,5-triphenylimidazol-2-yl)sulfanyloctanoate
InChI:
InChI=1S/C30H32N2O2S/c1-34-27(33)22-14-3-2-4-15-23-35-30-31-28(24-16-8-5-9-17-24)29(25-18-10-6-11-19-25)32(30)26-20-12-7-13-21-26/h5-13,16-21H,2-4,14-15,22-23H2,1H3
InChI Key:
SMCXOZJYKFCUKB-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCCCCSc1nc(c(n1c1ccccc1)c1ccccc1)c1ccccc1
Properties
Complexity:
599
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.218g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
484.658g/mol
Monoisotopic Mass:
484.218g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
69.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
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