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833483-78-6 | [2,2'-Bithiophene]-5-carboxylic acid, 3',4-dihexyl-, phenylmethyl ester
CAS No: 833483-78-6 Catalog No: AG0055LV MDL No:
Product Description
Catalog Number:
AG0055LV
Chemical Name:
[2,2'-Bithiophene]-5-carboxylic acid, 3',4-dihexyl-, phenylmethyl ester
CAS Number:
833483-78-6
Molecular Formula:
C28H36O2S2
Molecular Weight:
468.7142
IUPAC Name:
benzyl 3-hexyl-5-(3-hexylthiophen-2-yl)thiophene-2-carboxylate
InChI:
InChI=1S/C28H36O2S2/c1-3-5-7-12-16-23-18-19-31-26(23)25-20-24(17-13-8-6-4-2)27(32-25)28(29)30-21-22-14-10-9-11-15-22/h9-11,14-15,18-20H,3-8,12-13,16-17,21H2,1-2H3
InChI Key:
QUTPTKXCFIVGGT-UHFFFAOYSA-N
SMILES:
CCCCCCc1cc(sc1C(=O)OCc1ccccc1)c1sccc1CCCCCC
Properties
Complexity:
520
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
468.216g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
468.714g/mol
Monoisotopic Mass:
468.216g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.6
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