4-bromopyridine-3-sulfinate

C5H3BrNO2S- — CID 174906278

IUPAC4-bromopyridine-3-sulfinate
SMILESO=S([O-])c1cnccc1Br
InChIInChI=1S/C5H4BrNO2S/c6-4-1-2-7-3-5(4)10(8)9/h1-3H,(H,8,9)/p-1
InChIKeyNDNKKTDEWIIZHF-UHFFFAOYSA-M
MW221.06 g/mol
LogP1.08
Rot. Bonds1

About 4-bromopyridine-3-sulfinate

4-bromopyridine-3-sulfinate (PubChem CID 174906278) has the molecular formula C5H3BrNO2S- and a molecular weight of 221.06 g/mol. Its IUPAC name is 4-bromopyridine-3-sulfinate.

Molecular Properties

Compound Name4-bromopyridine-3-sulfinate
PubChem CID174906278
Molecular FormulaC5H3BrNO2S-
Molecular Weight221.06 g/mol
Exact Mass219.91
IUPAC Name4-bromopyridine-3-sulfinate
SMILESO=S([O-])c1cnccc1Br
InChIInChI=1S/C5H4BrNO2S/c6-4-1-2-7-3-5(4)10(8)9/h1-3H,(H,8,9)/p-1
InChIKeyNDNKKTDEWIIZHF-UHFFFAOYSA-M
XLogP1.08
TPSA53.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-3-sulfinate?
The IUPAC name of 4-bromopyridine-3-sulfinate (CID 174906278) is 4-bromopyridine-3-sulfinate.
What is the SMILES notation for 4-bromopyridine-3-sulfinate?
The canonical SMILES for 4-bromopyridine-3-sulfinate is O=S([O-])c1cnccc1Br.
What is the InChIKey of 4-bromopyridine-3-sulfinate?
The InChIKey is NDNKKTDEWIIZHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4BrNO2S/c6-4-1-2-7-3-5(4)10(8)9/h1-3H,(H,8,9)/p-1.
What are the key properties of 4-bromopyridine-3-sulfinate?
4-bromopyridine-3-sulfinate has a molecular weight of 221.06 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-3-sulfinate is sourced from PubChem (CID 174906278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).