Cas no 6165-77-1 (Benzenesulfonic acid, 4-chloro-, 2-propynyl ester)
6165-77-1 structure
Product Name:Benzenesulfonic acid, 4-chloro-, 2-propynyl ester
CAS No:6165-77-1
MF:C9H7ClO3S
MW:230.668080568314
CID:471115
PubChem ID:71393669
Update Time:2025-04-19
Benzenesulfonic acid, 4-chloro-, 2-propynyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenesulfonic acid, 4-chloro-, 2-propynyl ester
- prop-2-ynyl 4-chlorobenzenesulfonate
- 6165-77-1
- Prop-2-yn-1-yl 4-chlorobenzene-1-sulfonate
- DTXSID70815426
-
- Inchi： 1S/C9H7ClO3S/c1-2-7-13-14(11,12)9-5-3-8(10)4-6-9/h1,3-6H,7H2
- InChI Key： DFKLNVHJIMXAFU-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=CC=1)S(=O)(=O)OCC#C
Computed Properties
- Exact Mass: 229.98051
- Monoisotopic Mass: 229.9804429g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 314
- 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: 1.9
- Topological Polar Surface Area: 51.8?2
Experimental Properties
- PSA: 43.37
Benzenesulfonic acid, 4-chloro-, 2-propynyl ester Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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