Cas no 51762-78-8 (1,4-Benzenedicarboxylic acid, 2-(phenylthio)-)
51762-78-8 structure
Product Name:1,4-Benzenedicarboxylic acid, 2-(phenylthio)-
CAS No:51762-78-8
MF:C14H10O4S
MW:274.291802883148
CID:361484
PubChem ID:10802266
Update Time:2025-04-19
1,4-Benzenedicarboxylic acid, 2-(phenylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenedicarboxylic acid, 2-(phenylthio)-
- 2-phenylsulfanylterephthalic acid
- 51762-78-8
- DTXSID00445159
- SCHEMBL7024783
-
- Inchi： 1S/C14H10O4S/c15-13(16)9-6-7-11(14(17)18)12(8-9)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)(H,17,18)
- InChI Key： ARLWNCIVTSLENC-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)C1C=C(C(=O)O)C=CC=1C(=O)O
Computed Properties
- Exact Mass: 274.03
- Monoisotopic Mass: 274.02997997g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 338
- 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: 3
- Topological Polar Surface Area: 99.9?2
Experimental Properties
- PSA: 74.6
1,4-Benzenedicarboxylic acid, 2-(phenylthio)- Related Literature
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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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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Amit Kumar Majhi,Subbarao Kanchi,V. Venkataraman,K. G. Ayappa,Prabal K. Maiti Soft Matter, 2015,11, 8632-8640
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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