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Ethyl Pyridine Sulfonate

CAT: 0572-TRC-E919915-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E919915-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2726830-13-1
Hazard Statement
No Data Available
Smiles
CCOS(=O)(=O)c1cccnc1
Molecular Formula
C7 H9 N O3 S
Molecular Weight
187.216
InChI
InChI=1S/C7H9NO3S/c1-2-11-12(9,10)7-4-3-5-8-6-7/h3-6H,2H2,1H3
Additionnal Information
IUPAC name: ethyl pyridine-3-sulfonate
Shipping Conditions
Room Temperature

Chemical Information

Ethyl Pyridine-3-sulfonate
CAS Number2726830-13-1
PubChem CID156789856
IUPAC Nameethyl pyridine-3-sulfonate
Molecular FormulaC7H9NO3S
Molecular Weight187.22
XLogP0.5
Topological Polar Surface Area64.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity219
SMILES
CCOS(=O)(=O)C1=CN=CC=C1
InChI
InChI=1S/C7H9NO3S/c1-2-11-12(9,10)7-4-3-5-8-6-7/h3-6H,2H2,1H3
InChIKey
KRFRGDXPDWGMBC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl Pyridine-3-sulfonate
CAS: 2726830-13-1
CID: 156789856
Formula: C7H9NO3S
MW: 187.22
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight187.22
XLogP30.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass187.03031432
Monoisotopic Mass187.03031432
Topological Polar Surface Area64.6 Ų
Heavy Atom Count12
Formal Charge0
Complexity219
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