VWI

4-nitrobenzenesulfonic acid

Created:	2023-04-12
Last modified:	2024-01-24

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1 entries where VWI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	18
Chiral Atom Count	0
Bond Count	18
Aromatic Bond Count	6

2D diagram of VWI

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Chemical Component Summary
Name	4-nitrobenzenesulfonic acid
Systematic Name (OpenEye OEToolkits)	4-nitrobenzenesulfonic acid
Formula	C₆ H₅ N O₅ S
Molecular Weight	203.173
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)[N](=O)=O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N(=O)=O)S(=O)(=O)O
Canonical SMILES	CACTVS	3.385	O[S](=O)(=O)c1ccc(cc1)[N](=O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N(=O)=O)S(=O)(=O)O
InChI	InChI	1.06	InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
InChIKey	InChI	1.06	SPXOTSHWBDUUMT-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	8740
CCDC/CSD	GURSUK, GUSDEG, HIBCOK01, GURWEY, GURWAU, KEMWAC, EHAHED, AZUHAF, GURTUL, HIBCOK, JUSCAE, GURVIB, EHAHIH, EHAHIH01, HUPSIX, AGOKUC, GOTPOU, ANEZEB, CIRMAT, LIVCOJ

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.