RCS

Summary

Name:	triscarbonyl-cyclopentadienyl-carboxy-4-aminomethylbenzene-sulfonamide rhenium(I)
Formula:	C16 H13 N2 O6 Re S
Formal charge:	0
Formula weight:	547.556 Da
Component type:	NON-POLYMER
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.02	InChI=1S/C13H13N2O3S.3CO.Re/c14-19(17,18)12-7-5-10(6-8-12)9-15-13(16)11-3-1-2-4-11;3*1-2;/h1-8H,9H2,(H,15,16)(H2,14,17,18);;;;
InChIKey	InChI	1.02	RMIPOUPNRFHFRY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]\|4\|5\|6(\|[C-]#[O+])(\|[C-]#[O+])(\|[C-]#[O+])\|C(=C2\|4)C\|5=C3\|6)cc1
SMILES	CACTVS	3.370	N[S](=O)(=O)c1ccc(CNC(=O)C23[Re]\|4\|5\|6(\|[C-]#[O+])(\|[C-]#[O+])(\|[C-]#[O+])\|C(=C2\|4)C\|5=C3\|6)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc(ccc1CNC(=O)C23[CH]4=[CH]5[Re]426([CH]5=[CH]63)(C#O)(C#O)C#O)S(=O)(=O)N
SMILES	OpenEye OEToolkits	1.7.2	c1cc(ccc1CNC(=O)C23[CH]4=[CH]5[Re]426([CH]5=[CH]63)(C#O)(C#O)C#O)S(=O)(=O)N