Cas no 50454-38-1 (Benzoic acid, 2-[1,3-dioxo-3-(2-thienyl)propyl]-)
![Benzoic acid, 2-[1,3-dioxo-3-(2-thienyl)propyl]- structure](https://ossimg.kuujia.com/scimg/50500/50454-38-1x500.png)
50454-38-1 structure
Product Name:Benzoic acid, 2-[1,3-dioxo-3-(2-thienyl)propyl]-
CAS No:50454-38-1
MF:C14H10O4S
MW:274.291802883148
CID:364856
PubChem ID:71366579
Update Time:2025-04-19
Benzoic acid, 2-[1,3-dioxo-3-(2-thienyl)propyl]- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-[1,3-dioxo-3-(2-thienyl)propyl]-
- 2-(3-oxo-3-thiophen-2-ylpropanoyl)benzoic acid
- 2-[3-Oxo-3-(thiophen-2-yl)propanoyl]benzoic acid
- 50454-38-1
- DTXSID50789934
-
- Inchi： 1S/C14H10O4S/c15-11(8-12(16)13-6-3-7-19-13)9-4-1-2-5-10(9)14(17)18/h1-7H,8H2,(H,17,18)
- InChI Key： DOOKMFYJFGTQJZ-UHFFFAOYSA-N
- SMILES： S1C=CC=C1C(CC(C1C=CC=CC=1C(=O)O)=O)=O
Computed Properties
- Exact Mass: 274.03
- Monoisotopic Mass: 274.02997997g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 5
- Complexity: 380
- 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: 2.7
- Topological Polar Surface Area: 99.7?2
Experimental Properties
- PSA: 71.44
Benzoic acid, 2-[1,3-dioxo-3-(2-thienyl)propyl]- Related Literature
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Fereshteh Bayat Environ. Sci.: Nano, 2021,8, 367-389
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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