5-bromo-3-fluoro-2-methoxybenzenesulfinic acid

C7H6BrFO3S — CID 146411629

IUPAC5-bromo-3-fluoro-2-methoxybenzenesulfinic acid
SMILESCOc1c(F)cc(Br)cc1S(=O)O
InChIInChI=1S/C7H6BrFO3S/c1-12-7-5(9)2-4(8)3-6(7)13(10)11/h2-3H,1H3,(H,10,11)
InChIKeyQEAJIRHBSXDVKQ-UHFFFAOYSA-N
MW269.09 g/mol
LogP2.18
Rot. Bonds2

About 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid

5-bromo-3-fluoro-2-methoxybenzenesulfinic acid (PubChem CID 146411629) has the molecular formula C7H6BrFO3S and a molecular weight of 269.09 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name5-bromo-3-fluoro-2-methoxybenzenesulfinic acid
PubChem CID146411629
Molecular FormulaC7H6BrFO3S
Molecular Weight269.09 g/mol
Exact Mass267.92
IUPAC Name5-bromo-3-fluoro-2-methoxybenzenesulfinic acid
SMILESCOc1c(F)cc(Br)cc1S(=O)O
InChIInChI=1S/C7H6BrFO3S/c1-12-7-5(9)2-4(8)3-6(7)13(10)11/h2-3H,1H3,(H,10,11)
InChIKeyQEAJIRHBSXDVKQ-UHFFFAOYSA-N
XLogP2.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.09
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid?
The IUPAC name of 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid (CID 146411629) is 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid.
What is the SMILES notation for 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid?
The canonical SMILES for 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid is COc1c(F)cc(Br)cc1S(=O)O.
What is the InChIKey of 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid?
The InChIKey is QEAJIRHBSXDVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFO3S/c1-12-7-5(9)2-4(8)3-6(7)13(10)11/h2-3H,1H3,(H,10,11).
What are the key properties of 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid?
5-bromo-3-fluoro-2-methoxybenzenesulfinic acid has a molecular weight of 269.09 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-fluoro-2-methoxybenzenesulfinic acid is sourced from PubChem (CID 146411629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).