(2-methoxy-5-nitrophenyl) hydrogen sulfate

C7H7NO7S — CID 91556301

IUPAC(2-methoxy-5-nitrophenyl) hydrogen sulfate
SMILESCOc1ccc([N+](=O)[O-])cc1OS(=O)(=O)O
InChIInChI=1S/C7H7NO7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyOFEAGNHSEBDVQA-UHFFFAOYSA-N
MW249.20 g/mol
LogP0.79
Rot. Bonds4

About (2-methoxy-5-nitrophenyl) hydrogen sulfate

(2-methoxy-5-nitrophenyl) hydrogen sulfate (PubChem CID 91556301) has the molecular formula C7H7NO7S and a molecular weight of 249.20 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl) hydrogen sulfate
PubChem CID91556301
Molecular FormulaC7H7NO7S
Molecular Weight249.20 g/mol
Exact Mass248.99
IUPAC Name(2-methoxy-5-nitrophenyl) hydrogen sulfate
SMILESCOc1ccc([N+](=O)[O-])cc1OS(=O)(=O)O
InChIInChI=1S/C7H7NO7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,11,12,13)
InChIKeyOFEAGNHSEBDVQA-UHFFFAOYSA-N
XLogP0.79
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(4-nitro-2-sulfooxyphenyl) hydrogen sulfate
CID 15643718
2-methoxy-4-nitrobenzoate
CID 6995516
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
N'-hydroxy-2-methoxy-5-nitrobenzenecarboximidamide
CID 76934973
trans-(1S,2S)-2-(2-methoxy-5-nitrophenoxy)cyclohexan-1-ol
CID 102732545
(2-methoxy-5-nitrophenyl) 2-methyl-5-nitrobenzoate
CID 60596786
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-nitrophenyl) hydrogen sulfate?
The IUPAC name of (2-methoxy-5-nitrophenyl) hydrogen sulfate (CID 91556301) is (2-methoxy-5-nitrophenyl) hydrogen sulfate.
What is the SMILES notation for (2-methoxy-5-nitrophenyl) hydrogen sulfate?
The canonical SMILES for (2-methoxy-5-nitrophenyl) hydrogen sulfate is COc1ccc([N+](=O)[O-])cc1OS(=O)(=O)O.
What is the InChIKey of (2-methoxy-5-nitrophenyl) hydrogen sulfate?
The InChIKey is OFEAGNHSEBDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO7S/c1-14-6-3-2-5(8(9)10)4-7(6)15-16(11,12)13/h2-4H,1H3,(H,11,12,13).
What are the key properties of (2-methoxy-5-nitrophenyl) hydrogen sulfate?
(2-methoxy-5-nitrophenyl) hydrogen sulfate has a molecular weight of 249.20 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl) hydrogen sulfate is sourced from PubChem (CID 91556301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).