Cas no 35535-42-3 (b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)pentanimidate])
![b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)pentanimidate] structure](https://ossimg.kuujia.com/scimg/36000/35535-42-3x500.png)
35535-42-3 structure
Product Name:b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)pentanimidate]
CAS No:35535-42-3
MF:C11H21NO9S2
MW:375.415741682053
CID:318824
PubChem ID:9548733
Update Time:2025-04-19
b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)pentanimidate] Chemical and Physical Properties
Names and Identifiers
-
- b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)pentanimidate]
- Butyl glucosinolate
- Q27148386
- 35535-42-3
- n-Butylglucosinolate
- butylglucosinolic acid
-
- Inchi： 1S/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
- InChI Key： SYVVJZLOTVDBCP-BZVDQRPCSA-N
- SMILES： S(/C(/CCCC)=N/OS(=O)(=O)O)[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O
Computed Properties
- Exact Mass: 391.06073
- Monoisotopic Mass: 375.06577359g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 23
- Rotatable Bond Count: 8
- Complexity: 492
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.4
- Topological Polar Surface Area: 200?2
Experimental Properties
- PSA: 182.85
b-D-Glucopyranose, 1-thio-,1-[N-(sulfooxy)pentanimidate] Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Guiying Zhang,Maosheng Cheng,Yanni Li,Keliang Liu,Lifeng Cai Chem. Commun., 2013,49, 11086-11088
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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