Cas no 53985-33-4 (2-methylsulfinyl-5-(trifluoromethyl)benzoic Acid)
53985-33-4 structure
Product Name:2-methylsulfinyl-5-(trifluoromethyl)benzoic Acid
CAS No:53985-33-4
MF:C9H7F3O3S
MW:252.210292100906
CID:939436
PubChem ID:327170
Update Time:2025-04-19
2-methylsulfinyl-5-(trifluoromethyl)benzoic Acid Chemical and Physical Properties
Names and Identifiers
-
- 2-methylsulfinyl-5-(trifluoromethyl)benzoic Acid
- AC1L6ZX9
- NSC301160
- NSC-301160
- DTXSID90316228
- 53985-33-4
- DS-013469
-
- Inchi： 1S/C9H7F3O3S/c1-16(15)7-3-2-5(9(10,11)12)4-6(7)8(13)14/h2-4H,1H3,(H,13,14)
- InChI Key： ZNCDFZLBNYSJKX-UHFFFAOYSA-N
- SMILES： S(C)(C1C=CC(C(F)(F)F)=CC=1C(=O)O)=O
Computed Properties
- Exact Mass: 252.00681
- Monoisotopic Mass: 252.00679974g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 303
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.5
- Topological Polar Surface Area: 73.6?2
Experimental Properties
- PSA: 54.37
- LogP: 3.00670
2-methylsulfinyl-5-(trifluoromethyl)benzoic Acid Related Literature
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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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Xue-Ying Wang,Ying Pei,Min Xie,Zi-He Jin,Ya-Shi Xiao,Yang Wang,Li-Na Zhang,Yan Li,Wei-Hua Huang Lab Chip, 2015,15, 1178-1187
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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