3-bromo-2,4,6-trifluorobenzenesulfonic acid

C6H2BrF3O3S — CID 174944086

IUPAC3-bromo-2,4,6-trifluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)cc(F)c(Br)c1F
InChIInChI=1S/C6H2BrF3O3S/c7-4-2(8)1-3(9)6(5(4)10)14(11,12)13/h1H,(H,11,12,13)
InChIKeyRHHKLDNCVNAOBC-UHFFFAOYSA-N
MW291.04 g/mol
LogP2.11
Rot. Bonds1

About 3-bromo-2,4,6-trifluorobenzenesulfonic acid

3-bromo-2,4,6-trifluorobenzenesulfonic acid (PubChem CID 174944086) has the molecular formula C6H2BrF3O3S and a molecular weight of 291.04 g/mol. Its IUPAC name is 3-bromo-2,4,6-trifluorobenzenesulfonic acid.

Molecular Properties

Compound Name3-bromo-2,4,6-trifluorobenzenesulfonic acid
PubChem CID174944086
Molecular FormulaC6H2BrF3O3S
Molecular Weight291.04 g/mol
Exact Mass289.89
IUPAC Name3-bromo-2,4,6-trifluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)cc(F)c(Br)c1F
InChIInChI=1S/C6H2BrF3O3S/c7-4-2(8)1-3(9)6(5(4)10)14(11,12)13/h1H,(H,11,12,13)
InChIKeyRHHKLDNCVNAOBC-UHFFFAOYSA-N
XLogP2.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.04
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2,4,6-trifluorobenzenesulfonic acid?
The IUPAC name of 3-bromo-2,4,6-trifluorobenzenesulfonic acid (CID 174944086) is 3-bromo-2,4,6-trifluorobenzenesulfonic acid.
What is the SMILES notation for 3-bromo-2,4,6-trifluorobenzenesulfonic acid?
The canonical SMILES for 3-bromo-2,4,6-trifluorobenzenesulfonic acid is O=S(=O)(O)c1c(F)cc(F)c(Br)c1F.
What is the InChIKey of 3-bromo-2,4,6-trifluorobenzenesulfonic acid?
The InChIKey is RHHKLDNCVNAOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BrF3O3S/c7-4-2(8)1-3(9)6(5(4)10)14(11,12)13/h1H,(H,11,12,13).
What are the key properties of 3-bromo-2,4,6-trifluorobenzenesulfonic acid?
3-bromo-2,4,6-trifluorobenzenesulfonic acid has a molecular weight of 291.04 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,6-trifluorobenzenesulfonic acid is sourced from PubChem (CID 174944086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).