Cas no 58844-74-9 (2-{[3-(trifluoromethyl)phenyl]sulfonyl}benzoic acid)
![2-{[3-(trifluoromethyl)phenyl]sulfonyl}benzoic acid structure](https://ossimg.kuujia.com/scimg/59000/58844-74-9x500.png)
58844-74-9 structure
Product Name:2-{[3-(trifluoromethyl)phenyl]sulfonyl}benzoic acid
CAS No:58844-74-9
MF:C14H9F3O4S
MW:330.279073476791
CID:1612744
PubChem ID:42857
Update Time:2025-04-21
2-{[3-(trifluoromethyl)phenyl]sulfonyl}benzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-{[3-(trifluoromethyl)phenyl]sulfonyl}benzoic acid
- 2-[3-(trifluoromethyl)phenyl]sulfonylbenzoic acid
- o-((alpha,alpha,alpha-Trifluoro-m-tolyl)sulfonyl)benzoic acid
- DTXSID90207566
- Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfonyl)-
- 58844-74-9
- 2-((3-(Trifluoromethyl)phenyl)sulfonyl)benzoic acid
- BRN 2163563
- BENZOIC ACID, o-((alpha,alpha,alpha-TRIFLUORO-m-TOLYL)SULFONYL)-
- CHEMBL3277076
- Benzoic acid, 2-((3-(trifluoromethyl)phenyl)sulfonyl)- (9CI)
-
- Inchi： 1S/C14H9F3O4S/c15-14(16,17)9-4-3-5-10(8-9)22(20,21)12-7-2-1-6-11(12)13(18)19/h1-8H,(H,18,19)
- InChI Key： MQADOUMJDICQDA-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1C(=O)O)(C1C=CC=C(C(F)(F)F)C=1)(=O)=O
Computed Properties
- Exact Mass: 330.01737
- Monoisotopic Mass: 330.01736442g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 22
- Rotatable Bond Count: 3
- Complexity: 509
- 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: 4
- Topological Polar Surface Area: 79.8?2
Experimental Properties
- PSA: 71.44
2-{[3-(trifluoromethyl)phenyl]sulfonyl}benzoic acid Related Literature
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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