4NS

4-nitrophenyl sulfate

Created:	2009-02-03
Last modified:	2021-03-01

Find Related PDB Entry
2 entries where 4NS is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	19
Chiral Atom Count	0
Bond Count	19
Aromatic Bond Count	6

2D diagram of 4NS

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4-nitrophenyl sulfate
Synonyms	4-nitrophenyl hydrogen sulfate
Systematic Name (OpenEye OEToolkits)	(4-nitrophenyl) hydrogen sulfate
Formula	C₆ H₅ N O₆ S
Molecular Weight	219.172
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O
SMILES	CACTVS	3.341	O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O
Canonical SMILES	CACTVS	3.341	O[S](=O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1[N+](=O)[O-])OS(=O)(=O)O
InChI	InChI	1.03	InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
InChIKey	InChI	1.03	JBGHTSSFSSUKLR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	80349
ChEMBL	CHEMBL609695
ChEBI	CHEBI:35422

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.