Cas no 25906-68-7 (1,4-Benzenedicarboxylic acid, 2-[(phenylmethyl)thio]-)
![1,4-Benzenedicarboxylic acid, 2-[(phenylmethyl)thio]- structure](https://ossimg.kuujia.com/scimg/26000/25906-68-7x500.png)
25906-68-7 structure
Product Name:1,4-Benzenedicarboxylic acid, 2-[(phenylmethyl)thio]-
CAS No:25906-68-7
MF:C15H12O4S
MW:288.318383216858
CID:1427856
PubChem ID:12443638
Update Time:2025-04-20
1,4-Benzenedicarboxylic acid, 2-[(phenylmethyl)thio]- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenedicarboxylic acid, 2-[(phenylmethyl)thio]-
- SCHEMBL11567962
- 25906-68-7
- DTXSID401222043
- YMDCGVVDZQFCPH-UHFFFAOYSA-N
- 2-[(Phenylmethyl)thio]-1,4-benzenedicarboxylic acid
- (benzylthio)-terephthalic acid
-
- Inchi： 1S/C15H12O4S/c16-14(17)11-6-7-12(15(18)19)13(8-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)(H,18,19)
- InChI Key： YMDCGVVDZQFCPH-UHFFFAOYSA-N
- SMILES： S(CC1C=CC=CC=1)C1C=C(C(=O)O)C=CC=1C(=O)O
Computed Properties
- Exact Mass: 288.04566
- Monoisotopic Mass: 288.04563003g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 20
- Rotatable Bond Count: 5
- Complexity: 352
- 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-[(phenylmethyl)thio]- Related Literature
-
Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
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