sodium 2-bromo-6-fluorobenzenesulfinate

C6H3BrFNaO2S — CID 114287174

IUPACsodium 2-bromo-6-fluorobenzenesulfinate
SMILESO=S([O-])c1c(F)cccc1Br.[Na+]
InChIInChI=1S/C6H4BrFO2S.Na/c7-4-2-1-3-5(8)6(4)11(9)10;/h1-3H,(H,9,10);/q;+1/p-1
InChIKeyKJZFRCNTRDKMTN-UHFFFAOYSA-M
MW261.05 g/mol
LogP-1.17
Rot. Bonds1

About sodium 2-bromo-6-fluorobenzenesulfinate

sodium 2-bromo-6-fluorobenzenesulfinate (PubChem CID 114287174) has the molecular formula C6H3BrFNaO2S and a molecular weight of 261.05 g/mol. Its IUPAC name is sodium 2-bromo-6-fluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 2-bromo-6-fluorobenzenesulfinate
PubChem CID114287174
Molecular FormulaC6H3BrFNaO2S
Molecular Weight261.05 g/mol
Exact Mass259.89
IUPAC Namesodium 2-bromo-6-fluorobenzenesulfinate
SMILESO=S([O-])c1c(F)cccc1Br.[Na+]
InChIInChI=1S/C6H4BrFO2S.Na/c7-4-2-1-3-5(8)6(4)11(9)10;/h1-3H,(H,9,10);/q;+1/p-1
InChIKeyKJZFRCNTRDKMTN-UHFFFAOYSA-M
XLogP-1.17
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.05
LogP ≤ 5-1.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 sodium 2-bromo-6-fluorobenzenesulfinate?
The IUPAC name of sodium 2-bromo-6-fluorobenzenesulfinate (CID 114287174) is sodium 2-bromo-6-fluorobenzenesulfinate.
What is the SMILES notation for sodium 2-bromo-6-fluorobenzenesulfinate?
The canonical SMILES for sodium 2-bromo-6-fluorobenzenesulfinate is O=S([O-])c1c(F)cccc1Br.[Na+].
What is the InChIKey of sodium 2-bromo-6-fluorobenzenesulfinate?
The InChIKey is KJZFRCNTRDKMTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4BrFO2S.Na/c7-4-2-1-3-5(8)6(4)11(9)10;/h1-3H,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 2-bromo-6-fluorobenzenesulfinate?
sodium 2-bromo-6-fluorobenzenesulfinate has a molecular weight of 261.05 g/mol, XLogP of -1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-bromo-6-fluorobenzenesulfinate is sourced from PubChem (CID 114287174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).