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13130-50-2 | [2,2':5',2''-Terthiophene]-5,5''-dicarboxaldehyde
CAS No: 13130-50-2 Catalog No: AG000VWB MDL No:MFCD01863637
Product Description
Catalog Number:
AG000VWB
Chemical Name:
[2,2':5',2''-Terthiophene]-5,5''-dicarboxaldehyde
CAS Number:
13130-50-2
Molecular Formula:
C14H8O2S3
Molecular Weight:
304.4071
MDL Number:
MFCD01863637
IUPAC Name:
5-[5-(5-formylthiophen-2-yl)thiophen-2-yl]thiophene-2-carbaldehyde
InChI:
InChI=1S/C14H8O2S3/c15-7-9-1-3-11(17-9)13-5-6-14(19-13)12-4-2-10(8-16)18-12/h1-8H
InChI Key:
YAEGPDBHSBKYRW-UHFFFAOYSA-N
SMILES:
O=Cc1ccc(s1)c1ccc(s1)c1ccc(s1)C=O
Properties
Complexity:
318
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.969g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
304.396g/mol
Monoisotopic Mass:
303.969g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Prediction of genotoxicity of chemical compounds by statistical learning methods. | Chemical research in toxicology 20050601 |
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