4A1

2-[(propylsulfonyl)amino]benzoic acid

Created:2013-06-05
Last modified:  2014-05-21

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Chemical Details

Formal Charge0
Atom Count29
Chiral Atom Count0
Bond Count29
Aromatic Bond Count6
2D diagram of 4A1

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Chemical Component Summary

Name2-[(propylsulfonyl)amino]benzoic acid
Systematic Name (OpenEye OEToolkits)2-(propylsulfonylamino)benzoic acid
FormulaC10 H13 N O4 S
Molecular Weight243.28
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=S(=O)(Nc1ccccc1C(=O)O)CCC
SMILESCACTVS3.370CCC[S](=O)(=O)Nc1ccccc1C(O)=O
SMILESOpenEye OEToolkits1.7.6CCCS(=O)(=O)Nc1ccccc1C(=O)O
Canonical SMILESCACTVS3.370 CCC[S](=O)(=O)Nc1ccccc1C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CCCS(=O)(=O)Nc1ccccc1C(=O)O
InChIInChI1.03 InChI=1S/C10H13NO4S/c1-2-7-16(14,15)11-9-6-4-3-5-8(9)10(12)13/h3-6,11H,2,7H2,1H3,(H,12,13)
InChIKeyInChI1.03 YEXKFOGSUASBRA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 16770253