1-(2-nitrophenyl)ethyl hydrogen sulfate

C8H9NO6S — CID 51034596

IUPAC1-(2-nitrophenyl)ethyl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO6S/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11/h2-6H,1H3,(H,12,13,14)
InChIKeyCZYUMQYCQYJCSF-UHFFFAOYSA-N
MW247.23 g/mol
LogP1.48
Rot. Bonds4

About 1-(2-nitrophenyl)ethyl hydrogen sulfate

1-(2-nitrophenyl)ethyl hydrogen sulfate (PubChem CID 51034596) has the molecular formula C8H9NO6S and a molecular weight of 247.23 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl hydrogen sulfate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl hydrogen sulfate
PubChem CID51034596
Molecular FormulaC8H9NO6S
Molecular Weight247.23 g/mol
Exact Mass247.02
IUPAC Name1-(2-nitrophenyl)ethyl hydrogen sulfate
SMILESCC(OS(=O)(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H9NO6S/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11/h2-6H,1H3,(H,12,13,14)
InChIKeyCZYUMQYCQYJCSF-UHFFFAOYSA-N
XLogP1.48
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 51.48
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'}

Analyze 1-(2-nitrophenyl)ethyl hydrogen sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 156593970
CID 156593970
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
1-(1-methoxy-2-methylpropyl)-2-nitrobenzene
CID 173058022
(1S,2S)-1-amino-1-(2-nitrophenyl)propan-2-ol
CID 55270082
1-(1-chlorosulfonyloxypropan-2-yl)-2-nitrobenzene
CID 22280826
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
trimethyl-[2-[1-(2-nitrophenyl)ethoxy]ethyl]arsanium iodide
CID 10813034
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl hydrogen sulfate?
The IUPAC name of 1-(2-nitrophenyl)ethyl hydrogen sulfate (CID 51034596) is 1-(2-nitrophenyl)ethyl hydrogen sulfate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl hydrogen sulfate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl hydrogen sulfate is CC(OS(=O)(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethyl hydrogen sulfate?
The InChIKey is CZYUMQYCQYJCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO6S/c1-6(15-16(12,13)14)7-4-2-3-5-8(7)9(10)11/h2-6H,1H3,(H,12,13,14).
What are the key properties of 1-(2-nitrophenyl)ethyl hydrogen sulfate?
1-(2-nitrophenyl)ethyl hydrogen sulfate has a molecular weight of 247.23 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl hydrogen sulfate is sourced from PubChem (CID 51034596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).