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Home Sulfos Benzeneacetic acid,3-methoxy-4-(sulfooxy)-

Benzeneacetic acid,3-methoxy-4-(sulfooxy)-

CAS No.:
38339-06-9
Catalog Number:
AG007A1Q
Molecular Formula:
C9H10O7S
Molecular Weight:
262.2365
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Product Description
Catalog Number:
AG007A1Q
Chemical Name:
Benzeneacetic acid,3-methoxy-4-(sulfooxy)-
CAS Number:
38339-06-9
Molecular Formula:
C9H10O7S
Molecular Weight:
262.2365
MDL Number:
MFCD09840684
IUPAC Name:
2-(3-methoxy-4-sulfooxyphenyl)acetic acid
InChI:
InChI=1S/C9H10O7S/c1-15-8-4-6(5-9(10)11)2-3-7(8)16-17(12,13)14/h2-4H,5H2,1H3,(H,10,11)(H,12,13,14)
InChI Key:
IACOAKYXFIWAQN-UHFFFAOYSA-N
SMILES:
COc1cc(ccc1OS(=O)(=O)O)CC(=O)O
Properties
Complexity:
358  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.015g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
262.232g/mol
Monoisotopic Mass:
262.015g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
Literature
Title Journal
Metabonomics of acute kidney injury in children after cardiac surgery. Pediatric nephrology (Berlin, Germany) 20080601
Presence of virgin olive oil phenolic metabolites in human low density lipoprotein fraction: determination by high-performance liquid chromatography-electrospray ionization tandem mass spectrometry. Analytica chimica acta 20070205
Rapid high-performance liquid chromatography-electrospray ionization tandem mass spectrometry method for qualitative and quantitative analysis of virgin olive oil phenolic metabolites in human low-density lipoproteins. Journal of chromatography. A 20060526
Properties