Cas no 51907-20-1 (1,3-Benzenedicarboxylic acid, 4-(phenylthio)-)
51907-20-1 structure
Product Name:1,3-Benzenedicarboxylic acid, 4-(phenylthio)-
CAS No:51907-20-1
MF:C14H10O4S
MW:274.291802883148
CID:361115
PubChem ID:11991518
Update Time:2025-04-19
1,3-Benzenedicarboxylic acid, 4-(phenylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Benzenedicarboxylic acid, 4-(phenylthio)-
- 4-phenylsulfanylbenzene-1,3-dicarboxylic acid
- 51907-20-1
- DTXSID20475372
- SCHEMBL1296668
-
- Inchi： 1S/C14H10O4S/c15-13(16)9-6-7-12(11(8-9)14(17)18)19-10-4-2-1-3-5-10/h1-8H,(H,15,16)(H,17,18)
- InChI Key： QFQYYGFUPUBXOD-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)C1C=CC(C(=O)O)=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
1,3-Benzenedicarboxylic acid, 4-(phenylthio)- Related Literature
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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Hyejin Moon,Aaron R. Wheeler,Robin L. Garrell,Chang-Jin “CJ” Kim Lab Chip, 2006,6, 1213-1219
51907-20-1 (1,3-Benzenedicarboxylic acid, 4-(phenylthio)-) Related Products
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