Cas no 56116-75-7 (Benzeneacetic acid, 2-[(4-butylphenyl)thio]-)
![Benzeneacetic acid, 2-[(4-butylphenyl)thio]- structure](https://ossimg.kuujia.com/scimg/56500/56116-75-7x500.png)
56116-75-7 structure
Product Name:Benzeneacetic acid, 2-[(4-butylphenyl)thio]-
CAS No:56116-75-7
MF:C18H20O2S
MW:300.415204048157
CID:349749
PubChem ID:71444838
Update Time:2025-04-19
Benzeneacetic acid, 2-[(4-butylphenyl)thio]- Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, 2-[(4-butylphenyl)thio]-
- 2-[2-(4-butylphenyl)sulfanylphenyl]acetic acid
- {2-[(4-Butylphenyl)sulfanyl]phenyl}acetic acid
- DTXSID10853589
- 56116-75-7
-
- Inchi： 1S/C18H20O2S/c1-2-3-6-14-9-11-16(12-10-14)21-17-8-5-4-7-15(17)13-18(19)20/h4-5,7-12H,2-3,6,13H2,1H3,(H,19,20)
- InChI Key： MBRKWFRAYRGPDY-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1CC(=O)O)C1C=CC(=CC=1)CCCC
Computed Properties
- Exact Mass: 300.1185
- Monoisotopic Mass: 300.11840105g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 21
- Rotatable Bond Count: 7
- Complexity: 310
- 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: 5.3
- Topological Polar Surface Area: 62.6?2
Experimental Properties
- PSA: 37.3
Benzeneacetic acid, 2-[(4-butylphenyl)thio]- Related Literature
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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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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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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Govind Reddy Mol. Syst. Des. Eng., 2021,6, 779-789
56116-75-7 (Benzeneacetic acid, 2-[(4-butylphenyl)thio]-) Related Products
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