Compound Summary for: CID 62104

Molecular Formula: C4H4KNO4S   Molecular Weight: 201.24216   InChIKey: WBZFUFAFFUEMEI-UHFFFAOYSA-M
Compound Information
CID 62104
Create Date: 2005-08-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 201.24216 [g/mol]
Molecular FormulaC4H4KNO4S
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count0
Exact Mass200.94981
MonoIsotopic Mass200.94981
Topological Polar Surface Area87.2
Heavy Atom Count11
Formal Charge0
Complexity294
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Descriptors
IUPAC Namepotassium;6-methyl-2,2-dioxooxathiazin-4-olate
InChIInChI=1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1
InChIKeyWBZFUFAFFUEMEI-UHFFFAOYSA-M
Canonical SMILESCC1=CC(=NS(=O)(=O)O1)[O-].[K+]
Isomeric SMILESCC1=CC(=NS(=O)(=O)O1)[O-].[K+]
Old Version Substance Information