3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate

C8H8BrClNO4S- — CID 131745111

IUPAC3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1cc(Br)cnc1Cl
InChIInChI=1S/C8H9BrClNO4S/c9-6-4-7(8(10)11-5-6)15-2-1-3-16(12,13)14/h4-5H,1-3H2,(H,12,13,14)/p-1
InChIKeyKLKYSZDDFGCBPU-UHFFFAOYSA-M
MW329.58 g/mol
LogP1.81
Rot. Bonds5

About 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate

3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate (PubChem CID 131745111) has the molecular formula C8H8BrClNO4S- and a molecular weight of 329.58 g/mol. Its IUPAC name is 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate.

Molecular Properties

Compound Name3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate
PubChem CID131745111
Molecular FormulaC8H8BrClNO4S-
Molecular Weight329.58 g/mol
Exact Mass327.91
IUPAC Name3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate
SMILESO=S(=O)([O-])CCCOc1cc(Br)cnc1Cl
InChIInChI=1S/C8H9BrClNO4S/c9-6-4-7(8(10)11-5-6)15-2-1-3-16(12,13)14/h4-5H,1-3H2,(H,12,13,14)/p-1
InChIKeyKLKYSZDDFGCBPU-UHFFFAOYSA-M
XLogP1.81
TPSA79.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.58
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-[2,5-dibromo-4-(4-sulfonatobutoxy)phenoxy]butane-1-sulfonate
CID 102054536
sodium 3-[(3,5-dibromo-2-pyridinyl)amino]propane-1-sulfonate
CID 102278742
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
5-bromo-2-(3-methylsulfonylpropoxy)pyridine
CID 119086341
dipotassium;3-[2-[2-[2-[2-[2-[2-[2-(3-sulfonatopropoxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonate
CID 154628159
5-bromo-2-chloro-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 61060719
5-bromo-N-butyl-2-chloro-N-methylpyridine-3-sulfonamide
CID 61060720
5-bromo-2-chloro-N-(3-methylsulfonylpropyl)pyridine-3-sulfonamide
CID 61301034
3-[[4-butoxy-6-(3-sulfonatopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonate
CID 20821804
trisodium;3-[3,5-di(propoxy)phenoxy]propane-1-sulfonate
CID 58819125
sodium 2-(5-chloropyrimidin-2-yl)ethanesulfonate
CID 142353818
5-bromo-2-chloro-N-(3-ethenoxypropyl)pyridine-3-sulfonamide
CID 61072193

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate?
The IUPAC name of 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate (CID 131745111) is 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate.
What is the SMILES notation for 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate?
The canonical SMILES for 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate is O=S(=O)([O-])CCCOc1cc(Br)cnc1Cl.
What is the InChIKey of 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate?
The InChIKey is KLKYSZDDFGCBPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9BrClNO4S/c9-6-4-7(8(10)11-5-6)15-2-1-3-16(12,13)14/h4-5H,1-3H2,(H,12,13,14)/p-1.
What are the key properties of 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate?
3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate has a molecular weight of 329.58 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-chloro-3-pyridinyl)oxy]propane-1-sulfonate is sourced from PubChem (CID 131745111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).