Basic information
- CAS
1080-04-2- Standard SMILES
O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1- InChIKey
JBGHTSSFSSUKLR-UHFFFAOYSA-N- Molecular formula
- C6H5NO6S
- Average molar mass
- 219.17 g/mol
- Monoisotopic mass
- 218.98375805
Overview
4-nitrophenyl hydrogen sulfate is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is a C-nitro compound and an aryl sulfate. It is functionally related to a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate.
Names & identifiers
- Preferred name
- p-Nitrophenyl sulfate
- IUPAC
- (4-nitrophenyl) hydrogen sulfate
- English name
- 1-nitro-4-sulfooxy-benzene
- Molecular formula
- C6H5NO6S
- Molecular weight
- 219.17
Names & synonyms
4-Nitrophenyl sulfatep-Nitrophenol sulfatep-Nitrophenyl sulfatepara-Nitrophenyl sulfate1080-04-2(4-nitrophenyl) hydrogen sulfateSulfuric acid mono(4-nitrophenyl) esterDTXSID80148353(4-nitrophenyl)oxidanesulfonic acidCHEBI:140994RefChem:100119DTXCID7070844
Show more names
Sulfuric acid, mono(4-nitrophenyl) ester
4-nitrophenyl hydrogen sulfate1-NITRO-4-SULFOOXY-BENZENEp-nitrophenyl sulphatep-Nitrophenyl Sulfate (potassium salt)4NSP-Nitrophenol sulphatepara-nitrophenyl sulphatemono (4-nitrophenyl)-sulfate
Database identifiers
- CAS
1080-04-2- PubChem CID
- 80349
- DTXSID
DTXSID80148353- ChEMBL
CHEMBL609695- ChEBI
CHEBI:35422- Nikkaji
- J391.095D
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 293
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.721 · 1.721±0.06 g/cm3(Predicted)
- pka
- -6.19 · -6.19±0.15(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 4-nitrophenyl hydrogen sulfate is an aryl sulfate the mono 4-nitrophenyl ester of sulfuric acid. It has a role as a human metabolite. It is an aryl sulfate and a C-nitro compound. It is functionally related to a 4-nitrophenol. It is a conjugate acid of a 4-nitrophenyl sulfate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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