Cas no 811867-62-6 (2H-1-Benzopyran-2-methanol, 8-bromo-, 4-methylbenzenesulfonate)
811867-62-6 structure
Product Name:2H-1-Benzopyran-2-methanol, 8-bromo-, 4-methylbenzenesulfonate
CAS No:811867-62-6
MF:C17H17BrO5S
MW:413.282883405685
CID:704338
PubChem ID:71421030
Update Time:2025-04-19
2H-1-Benzopyran-2-methanol, 8-bromo-, 4-methylbenzenesulfonate Chemical and Physical Properties
Names and Identifiers
-
- 2H-1-Benzopyran-2-methanol, 8-bromo-, 4-methylbenzenesulfonate
- (8-bromo-2H-chromen-2-yl)methanol,4-methylbenzenesulfonic acid
- (8-bromo-2H-chromen-2-yl)methanol;4-methylbenzenesulfonic acid
- 811867-62-6
- 4-Methylbenzene-1-sulfonic acid--(8-bromo-2H-1-benzopyran-2-yl)methanol (1/1)
- DTXSID40840200
-
- Inchi： 1S/C10H9BrO2.C7H8O3S/c11-9-3-1-2-7-4-5-8(6-12)13-10(7)9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5,8,12H,6H2;2-5H,1H3,(H,8,9,10)
- InChI Key： KOMXUEXWOTTYHE-UHFFFAOYSA-N
- SMILES： BrC1=CC=CC2C=CC(CO)OC=21.S(C1C=CC(C)=CC=1)(=O)(=O)O
Computed Properties
- Exact Mass: 411.99801g/mol
- Monoisotopic Mass: 411.99801g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 24
- Rotatable Bond Count: 2
- Complexity: 411
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 92.2?2
2H-1-Benzopyran-2-methanol, 8-bromo-, 4-methylbenzenesulfonate Related Literature
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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