sodium 2-bromo-4,6-difluorobenzenesulfinate

C6H2BrF2NaO2S — CID 50998722

IUPACsodium 2-bromo-4,6-difluorobenzenesulfinate
SMILESO=S([O-])c1c(F)cc(F)cc1Br.[Na+]
InChIInChI=1S/C6H3BrF2O2S.Na/c7-4-1-3(8)2-5(9)6(4)12(10)11;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyWIDDPRLSHOVEHH-UHFFFAOYSA-M
MW279.04 g/mol
LogP-1.03
Rot. Bonds1

About sodium 2-bromo-4,6-difluorobenzenesulfinate

sodium 2-bromo-4,6-difluorobenzenesulfinate (PubChem CID 50998722) has the molecular formula C6H2BrF2NaO2S and a molecular weight of 279.04 g/mol. Its IUPAC name is sodium 2-bromo-4,6-difluorobenzenesulfinate.

Molecular Properties

Compound Namesodium 2-bromo-4,6-difluorobenzenesulfinate
PubChem CID50998722
Molecular FormulaC6H2BrF2NaO2S
Molecular Weight279.04 g/mol
Exact Mass277.88
IUPAC Namesodium 2-bromo-4,6-difluorobenzenesulfinate
SMILESO=S([O-])c1c(F)cc(F)cc1Br.[Na+]
InChIInChI=1S/C6H3BrF2O2S.Na/c7-4-1-3(8)2-5(9)6(4)12(10)11;/h1-2H,(H,10,11);/q;+1/p-1
InChIKeyWIDDPRLSHOVEHH-UHFFFAOYSA-M
XLogP-1.03
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.04
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 2-bromo-4,6-difluorobenzenesulfinate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-bromo-4,6-difluorobenzenesulfinate?
The IUPAC name of sodium 2-bromo-4,6-difluorobenzenesulfinate (CID 50998722) is sodium 2-bromo-4,6-difluorobenzenesulfinate.
What is the SMILES notation for sodium 2-bromo-4,6-difluorobenzenesulfinate?
The canonical SMILES for sodium 2-bromo-4,6-difluorobenzenesulfinate is O=S([O-])c1c(F)cc(F)cc1Br.[Na+].
What is the InChIKey of sodium 2-bromo-4,6-difluorobenzenesulfinate?
The InChIKey is WIDDPRLSHOVEHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H3BrF2O2S.Na/c7-4-1-3(8)2-5(9)6(4)12(10)11;/h1-2H,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-bromo-4,6-difluorobenzenesulfinate?
sodium 2-bromo-4,6-difluorobenzenesulfinate has a molecular weight of 279.04 g/mol, XLogP of -1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-bromo-4,6-difluorobenzenesulfinate is sourced from PubChem (CID 50998722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).