2-(2-nitrophenyl)ethyl hydrogen sulfate

C8H9NO6S — CID 87721452

IUPAC2-(2-nitrophenyl)ethyl hydrogen sulfate
SMILESO=[N+]([O-])c1ccccc1CCOS(=O)(=O)O
InChIInChI=1S/C8H9NO6S/c10-9(11)8-4-2-1-3-7(8)5-6-15-16(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeyZBOPYGDIQKUVOP-UHFFFAOYSA-N
MW247.23 g/mol
LogP0.96
Rot. Bonds5

About 2-(2-nitrophenyl)ethyl hydrogen sulfate

2-(2-nitrophenyl)ethyl hydrogen sulfate (PubChem CID 87721452) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is 2-(2-nitrophenyl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name2-(2-nitrophenyl)ethyl hydrogen sulfate
PubChem CID87721452
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name2-(2-nitrophenyl)ethyl hydrogen sulfate
SMILESO=[N+]([O-])c1ccccc1CCOS(=O)(=O)O
InChIInChI=1S/C8H9NO6S/c10-9(11)8-4-2-1-3-7(8)5-6-15-16(12,13)14/h1-4H,5-6H2,(H,12,13,14)
InChIKeyZBOPYGDIQKUVOP-UHFFFAOYSA-N
XLogP0.96
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-nitrophenyl)ethyl hydrogen phosphate
CID 173144888
(2-nitrophenyl)methanol
CID 11923
(2-nitrophenyl)methyl benzenesulfonate
CID 22556387
2-[2-(2-nitrophenyl)ethyl]benzenesulfonyl chloride
CID 107334851
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
3-(2-nitrophenyl)propyl prop-2-enoate
CID 70496530
methanol;(2-nitrophenyl)methanol
CID 70046885
[3-(2-nitrophenyl)-2-oxopropyl]azanium
CID 143919677
1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
CID 63062121
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrophenyl)ethyl hydrogen sulfate?
The IUPAC name of 2-(2-nitrophenyl)ethyl hydrogen sulfate (CID 87721452) is 2-(2-nitrophenyl)ethyl hydrogen sulfate.
What is the SMILES notation for 2-(2-nitrophenyl)ethyl hydrogen sulfate?
The canonical SMILES for 2-(2-nitrophenyl)ethyl hydrogen sulfate is O=[N+]([O-])c1ccccc1CCOS(=O)(=O)O.
What is the InChIKey of 2-(2-nitrophenyl)ethyl hydrogen sulfate?
The InChIKey is ZBOPYGDIQKUVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c10-9(11)8-4-2-1-3-7(8)5-6-15-16(12,13)14/h1-4H,5-6H2,(H,12,13,14).
What are the key properties of 2-(2-nitrophenyl)ethyl hydrogen sulfate?
2-(2-nitrophenyl)ethyl hydrogen sulfate has a molecular weight of 247.23 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrophenyl)ethyl hydrogen sulfate is sourced from PubChem (CID 87721452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).