Cas no 126584-06-3 (Ethanesulfonic acid,2-[(7,13-dihydroxy-1-oxo-2-octadecenyl)amino]- (9CI))
![Ethanesulfonic acid,2-[(7,13-dihydroxy-1-oxo-2-octadecenyl)amino]- (9CI) structure](https://ossimg.kuujia.com/scimg/127000/126584-06-3x500.png)
126584-06-3 structure
Product Name:Ethanesulfonic acid,2-[(7,13-dihydroxy-1-oxo-2-octadecenyl)amino]- (9CI)
CAS No:126584-06-3
MF:C20H39NO6S
MW:421.591765642166
CID:165122
PubChem ID:6438514
Update Time:2025-04-19
Ethanesulfonic acid,2-[(7,13-dihydroxy-1-oxo-2-octadecenyl)amino]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Ethanesulfonic acid,2-[(7,13-dihydroxy-1-oxo-2-octadecenyl)amino]- (9CI)
- 2-[[(E)-7,13-dihydroxyoctadec-2-enoyl]amino]ethanesulfonic acid
- lipotaurine
- 2-(7,13-Dihydroxy-2-octadecenoylamino)ethanesulfonic acid
- 2-{[(2E)-7,13-dihydroxyoctadec-2-enoyl]amino}ethanesulfonic acid
- Ethanesulfonic acid, 2-((7,13-dihydroxy-1-oxo-2-octadecenyl)amino)-
- 126584-06-3
-
- Inchi： 1S/C20H39NO6S/c1-2-3-6-11-18(22)12-7-4-8-13-19(23)14-9-5-10-15-20(24)21-16-17-28(25,26)27/h10,15,18-19,22-23H,2-9,11-14,16-17H2,1H3,(H,21,24)(H,25,26,27)/b15-10+
- InChI Key： BUUITCQYMHVSNP-XNTDXEJSSA-N
- SMILES： S(CCNC(/C=C/CCCC(CCCCCC(CCCCC)O)O)=O)(=O)(=O)O
Computed Properties
- Exact Mass: 421.24997
- Monoisotopic Mass: 421.249809
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 4
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 28
- Rotatable Bond Count: 18
- Complexity: 515
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Surface Charge: 0
- Tautomer Count: 2
- XLogP3: 2.9
- Topological Polar Surface Area: 132
Experimental Properties
- Density: 1.131
- Boiling Point: °Cat760mmHg
- Flash Point: °C
- Refractive Index: 1.511
- PSA: 123.93
- LogP: 4.44120
Ethanesulfonic acid,2-[(7,13-dihydroxy-1-oxo-2-octadecenyl)amino]- (9CI) Related Literature
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Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Xin Li,Liangliang Zhu,Sai Duan,Yanli Zhao,Hans ?gren Phys. Chem. Chem. Phys., 2014,16, 23854-23860
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