sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate

C7H5BrFNaO2S — CID 146155210

IUPACsodium 2-bromo-6-fluoro-4-methylbenzenesulfinate
SMILESCc1cc(F)c(S(=O)[O-])c(Br)c1.[Na+]
InChIInChI=1S/C7H6BrFO2S.Na/c1-4-2-5(8)7(12(10)11)6(9)3-4;/h2-3H,1H3,(H,10,11);/q;+1/p-1
InChIKeyQLQSFFRLHDBOEQ-UHFFFAOYSA-M
MW275.07 g/mol
LogP-0.86
Rot. Bonds1

About sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate

sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate (PubChem CID 146155210) has the molecular formula C7H5BrFNaO2S and a molecular weight of 275.07 g/mol. Its IUPAC name is sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate.

Molecular Properties

Compound Namesodium 2-bromo-6-fluoro-4-methylbenzenesulfinate
PubChem CID146155210
Molecular FormulaC7H5BrFNaO2S
Molecular Weight275.07 g/mol
Exact Mass273.91
IUPAC Namesodium 2-bromo-6-fluoro-4-methylbenzenesulfinate
SMILESCc1cc(F)c(S(=O)[O-])c(Br)c1.[Na+]
InChIInChI=1S/C7H6BrFO2S.Na/c1-4-2-5(8)7(12(10)11)6(9)3-4;/h2-3H,1H3,(H,10,11);/q;+1/p-1
InChIKeyQLQSFFRLHDBOEQ-UHFFFAOYSA-M
XLogP-0.86
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.07
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate 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-6-fluoro-4-methylbenzenesulfinate?
The IUPAC name of sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate (CID 146155210) is sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate.
What is the SMILES notation for sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate?
The canonical SMILES for sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate is Cc1cc(F)c(S(=O)[O-])c(Br)c1.[Na+].
What is the InChIKey of sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate?
The InChIKey is QLQSFFRLHDBOEQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6BrFO2S.Na/c1-4-2-5(8)7(12(10)11)6(9)3-4;/h2-3H,1H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate?
sodium 2-bromo-6-fluoro-4-methylbenzenesulfinate has a molecular weight of 275.07 g/mol, XLogP of -0.86, 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-fluoro-4-methylbenzenesulfinate is sourced from PubChem (CID 146155210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).