Cas no 658075-96-8 ([2,2':5',2''-Terthiophene]-5,5''-dicarboxylic acid, 3'-pentyl-)
![[2,2':5',2''-Terthiophene]-5,5''-dicarboxylic acid, 3'-pentyl- structure](https://ossimg.kuujia.com/scimg/658500/658075-96-8x500.png)
658075-96-8 structure
Product Name:[2,2':5',2''-Terthiophene]-5,5''-dicarboxylic acid, 3'-pentyl-
CAS No:658075-96-8
MF:C19H18O4S3
MW:406.538821697235
CID:1691699
PubChem ID:71375365
Update Time:2025-04-21
[2,2':5',2''-Terthiophene]-5,5''-dicarboxylic acid, 3'-pentyl- Chemical and Physical Properties
Names and Identifiers
-
- [2,2':5',2''-Terthiophene]-5,5''-dicarboxylic acid, 3'-pentyl-
- 5-[5-(5-carboxythiophen-2-yl)-4-pentylthiophen-2-yl]thiophene-2-carboxylic acid
- 658075-96-8
- 2~3~-Pentyl[1~2~,2~2~:2~5~,3~2~-terthiophene]-1~5~,3~5~-dicarboxylic acid
- DTXSID10798103
-
- Inchi： 1S/C19H18O4S3/c1-2-3-4-5-11-10-16(12-6-8-14(24-12)18(20)21)26-17(11)13-7-9-15(25-13)19(22)23/h6-10H,2-5H2,1H3,(H,20,21)(H,22,23)
- InChI Key： YAKAEZOACBKAAR-UHFFFAOYSA-N
- SMILES： S1C(C2=CC=C(C(=O)O)S2)=CC(=C1C1=CC=C(C(=O)O)S1)CCCCC
Computed Properties
- Exact Mass: 406.03684
- Monoisotopic Mass: 406.03672257g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 26
- Rotatable Bond Count: 8
- Complexity: 515
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.5
- Topological Polar Surface Area: 159?2
Experimental Properties
- PSA: 74.6
[2,2':5',2''-Terthiophene]-5,5''-dicarboxylic acid, 3'-pentyl- Related Literature
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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