Cas no 21973-60-4 (9-(Methylsulfinyl)-N-(sulfooxy)nonanimidothioic acid S-(β-D-glucopyranosyl) ester)
21973-60-4 structure
Product Name:9-(Methylsulfinyl)-N-(sulfooxy)nonanimidothioic acid S-(β-D-glucopyranosyl) ester
CAS No:21973-60-4
MF:C16H31NO10S3
MW:493.601g/molg/mol
CID:258045
PubChem ID:101613195
Update Time:2024-02-29
9-(Methylsulfinyl)-N-(sulfooxy)nonanimidothioic acid S-(β-D-glucopyranosyl) ester Chemical and Physical Properties
Names and Identifiers
-
- b-D-Glucopyranose, 1-thio-,1-[9-(methylsulfinyl)-N-(sulfooxy)nonanimidate]
- 9-(Methylsulfinyl)-N-(sulfooxy)nonanimidothioic acid S-(β-D-glucopyranosyl) ester
- 8-Methylsulfinyloctyl glucosinolate
- Glucohirsutin(6CI)
- Glucopyranose, 1-thio-, 1-[9-(methylsulfinyl)nonanohydroximate]NO-(hydrogen sulfate), b-D- (8CI)
- 8-Methylsulfinyl-n-octyl glucosinolate
- CID 101613195
- Glucohirsutin
- β-D-Glucopyranose, 1-thio-, 1-[9-(methylsulfinyl)-N-(sulfooxy)nonanimidate]
- 9-(Methylsulfinyl)-N-(sulfooxy)nonanimidothioic acid S-(
- DTXSID301347084
- [(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-9-methylsulfinyl-N-sulfooxynonanimidothioate
- CHEBI:80998
- [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-9-methylsulfinyl-N-sulfooxynonanimidothioate
- A-D-glucopyranosyl) ester
- 21973-60-4
-
- Inchi： 1S/C16H31NO10S3/c1-29(22)9-7-5-3-2-4-6-8-12(17-27-30(23,24)25)28-16-15(21)14(20)13(19)11(10-18)26-16/h11,13-16,18-21H,2-10H2,1H3,(H,23,24,25)/b17-12-/t11-,13-,14+,15-,16+,29?/m1/s1
- InChI Key： GPMDJOOLATZDQL-OTNWBXTQSA-N
- SMILES： S(/C(/CCCCCCCCS(C)=O)=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: 493.111
- Monoisotopic Mass: 493.111
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 5
- Hydrogen Bond Acceptor Count: 13
- Heavy Atom Count: 30
- Rotatable Bond Count: 14
- Complexity: 654
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 5
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 236
- XLogP3: -0.1
Experimental Properties
- Density: 1.59±0.1 g/cm3(Predicted)
- pka: -2.88±0.18(Predicted)
9-(Methylsulfinyl)-N-(sulfooxy)nonanimidothioic acid S-(β-D-glucopyranosyl) ester Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Zhonghua Xiang,Chuanqi Fang,Sanhua Leng,Dapeng Cao J. Mater. Chem. A, 2014,2, 7662-7665
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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
-
Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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