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93803-27-1 | 3-FORMYL-1-(3-SULFOPROPYL)PYRIDINIUM BETAINE
CAS No: 93803-27-1 Catalog No: AG00GSYV MDL No:MFCD00798863
Product Description
Catalog Number:
AG00GSYV
Chemical Name:
3-FORMYL-1-(3-SULFOPROPYL)PYRIDINIUM BETAINE
CAS Number:
93803-27-1
Molecular Formula:
C9H11NO4S
Molecular Weight:
229.2529
MDL Number:
MFCD00798863
IUPAC Name:
3-(3-formylpyridin-1-ium-1-yl)propane-1-sulfonate
InChI:
InChI=1S/C9H11NO4S/c11-8-9-3-1-4-10(7-9)5-2-6-15(12,13)14/h1,3-4,7-8H,2,5-6H2
InChI Key:
SOPYNQPQCZIJCQ-UHFFFAOYSA-N
SMILES:
O=Cc1ccc[n+](c1)CCCS(=O)(=O)[O-]
EC Number:
298-297-7
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
229.041g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
229.25g/mol
Monoisotopic Mass:
229.041g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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