S62

1,3-benzothiazole-2,5-disulfonic acid

Created:2011-03-01
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count22
Chiral Atom Count0
Bond Count23
Aromatic Bond Count10
2D diagram of S62

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Chemical Component Summary

Name1,3-benzothiazole-2,5-disulfonic acid
Systematic Name (OpenEye OEToolkits)1,3-benzothiazole-2,5-disulfonic acid
FormulaC7 H5 N O6 S3
Molecular Weight295.313
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(O)c1cc2nc(sc2cc1)S(=O)(=O)O
SMILESCACTVS3.370O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O
SMILESOpenEye OEToolkits1.7.0c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O
Canonical SMILESCACTVS3.370 O[S](=O)(=O)c1ccc2sc(nc2c1)[S](O)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 c1cc2c(cc1S(=O)(=O)O)nc(s2)S(=O)(=O)O
InChIInChI1.03 InChI=1S/C7H5NO6S3/c9-16(10,11)4-1-2-6-5(3-4)8-7(15-6)17(12,13)14/h1-3H,(H,9,10,11)(H,12,13,14)
InChIKeyInChI1.03 LPQVEXUZOUXFTH-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 420632