1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate

C8H9BrINO5S — CID 178122316

IUPAC1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate
SMILESCC(COc1cc(Br)ncc1I)OS(=O)(=O)O
InChIInChI=1S/C8H9BrINO5S/c1-5(16-17(12,13)14)4-15-7-2-8(9)11-3-6(7)10/h2-3,5H,4H2,1H3,(H,12,13,14)
InChIKeyDNIZNAOEJXPSGH-UHFFFAOYSA-N
MW438.04 g/mol
LogP2.04
Rot. Bonds5

About 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate

1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate (PubChem CID 178122316) has the molecular formula C8H9BrINO5S and a molecular weight of 438.04 g/mol. Its IUPAC name is 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate
PubChem CID178122316
Molecular FormulaC8H9BrINO5S
Molecular Weight438.04 g/mol
Exact Mass436.84
IUPAC Name1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate
SMILESCC(COc1cc(Br)ncc1I)OS(=O)(=O)O
InChIInChI=1S/C8H9BrINO5S/c1-5(16-17(12,13)14)4-15-7-2-8(9)11-3-6(7)10/h2-3,5H,4H2,1H3,(H,12,13,14)
InChIKeyDNIZNAOEJXPSGH-UHFFFAOYSA-N
XLogP2.04
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.04
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 1-(4-chloro-2-methylphenoxy)propan-2-yl hydrogen sulfate
CID 157108260
1-[4-[2-[4-(2-hydroxy-2-sulfooxyethoxy)phenyl]propan-2-yl]phenoxy]propan-2-yl hydrogen sulfate
CID 122607269
methyl 6-bromo-4-iodopyridine-3-carboxylate
CID 86674963
2-bromo-5-methylpyridine-4-sulfonic acid
CID 156768401
2-bromo-4-(difluoromethyl)-5-[(2R)-2-(fluoromethyl)-4-methylpentoxy]pyridine
CID 151033657
2-chloro-4-(1-fluoropropan-2-yloxy)-5-iodopyridine
CID 170305606
6-bromo-4-iodopyridine-3-carboxylic acid
CID 58266298
2-bromo-4-(2-methoxypropoxy)-6-methylsulfonylpyridine
CID 166918581
(6-bromo-4-methoxy-3-pyridinyl)boronic acid
CID 91882826
2-bromo-5-(1-cyclopropylethoxy)pyridine-4-carboxylic acid
CID 170731225
1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone
CID 118924355
5-[[6-bromo-4-(difluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
CID 118419804

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate?
The IUPAC name of 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate (CID 178122316) is 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate.
What is the SMILES notation for 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate?
The canonical SMILES for 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate is CC(COc1cc(Br)ncc1I)OS(=O)(=O)O.
What is the InChIKey of 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate?
The InChIKey is DNIZNAOEJXPSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrINO5S/c1-5(16-17(12,13)14)4-15-7-2-8(9)11-3-6(7)10/h2-3,5H,4H2,1H3,(H,12,13,14).
What are the key properties of 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate?
1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate has a molecular weight of 438.04 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-iodo-4-pyridinyl)oxy]propan-2-yl hydrogen sulfate is sourced from PubChem (CID 178122316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).