Cas no 52481-46-6 (1-Propanone,3-[(4-methylphenyl)sulfonyl]-1-phenyl-)
![1-Propanone,3-[(4-methylphenyl)sulfonyl]-1-phenyl- structure](https://ossimg.kuujia.com/scimg/52500/52481-46-6x500.png)
52481-46-6 structure
Product Name:1-Propanone,3-[(4-methylphenyl)sulfonyl]-1-phenyl-
CAS No:52481-46-6
MF:C16H16O3S
MW:288.361443519592
CID:387110
PubChem ID:322751
Update Time:2025-04-19
1-Propanone,3-[(4-methylphenyl)sulfonyl]-1-phenyl- Chemical and Physical Properties
Names and Identifiers
-
- 1-Propanone,3-[(4-methylphenyl)sulfonyl]-1-phenyl-
- 3-(4-methylphenyl)sulfonyl-1-phenylpropan-1-one
- AC1L874O
- NSC280874
- NSC-280874
- DTXSID20314151
- 3-(4-Methylbenzene-1-sulfonyl)-1-phenylpropan-1-one
- 52481-46-6
-
- Inchi： 1S/C16H16O3S/c1-13-7-9-15(10-8-13)20(18,19)12-11-16(17)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
- InChI Key： OMWVQXPZNKYFLK-UHFFFAOYSA-N
- SMILES： S(C1C=CC(C)=CC=1)(CCC(C1C=CC=CC=1)=O)(=O)=O
Computed Properties
- Exact Mass: 288.08208
- Monoisotopic Mass: 288.082
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 20
- Rotatable Bond Count: 5
- Complexity: 408
- 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: 2.8
- Topological Polar Surface Area: 59.6?2
Experimental Properties
- Density: 1.201
- Boiling Point: 492.6°Cat760mmHg
- Flash Point: 312.6°C
- Refractive Index: 1.571
- PSA: 51.21
- LogP: 4.12250
1-Propanone,3-[(4-methylphenyl)sulfonyl]-1-phenyl- Related Literature
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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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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Dongjia Han,Bing Xue,Juan Du,Tomohiro Miyatake,Hitoshi Tamiaki,Xin Xing,Wei Yuan,Yanyan Li Phys. Chem. Chem. Phys., 2016,18, 24252-24260
-
Riccardo Spezia,Stefan Knecht,Benedetta Mennucci Phys. Chem. Chem. Phys., 2017,19, 17156-17166
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