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2-Hydroxy-5-sulfonicotinic acid

CAT: 0024-sc-298465Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-298465Size:500 mg
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CAS Number
334708-05-3

Chemical Information

2-Hydroxy-5-sulfopyridine-3-carboxylic acid
CAS Number334708-05-3
PubChem CID2763978
IUPAC Name2-oxo-5-sulfo-1H-pyridine-3-carboxylic acid
Molecular FormulaC6H5NO6S
Molecular Weight219.17
XLogP-1
Topological Polar Surface Area129
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity451
SMILES
C1=C(C(=O)NC=C1S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C6H5NO6S/c8-5-4(6(9)10)1-3(2-7-5)14(11,12)13/h1-2H,(H,7,8)(H,9,10)(H,11,12,13)
InChIKey
ZUWITCSMJULFEU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxy-5-sulfopyridine-3-carboxylic acid
CAS: 334708-05-3
CID: 2763978
Formula: C6H5NO6S
MW: 219.17
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight219.17
XLogP3-1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count2
Exact Mass218.98375805
Monoisotopic Mass218.98375805
Topological Polar Surface Area129 Ų
Heavy Atom Count14
Formal Charge0
Complexity451
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes