2-bromo-4,6-difluorobenzenesulfonic acid

C6H3BrF2O3S — CID 87704904

IUPAC2-bromo-4,6-difluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C6H3BrF2O3S/c7-4-1-3(8)2-5(9)6(4)13(10,11)12/h1-2H,(H,10,11,12)
InChIKeyRLZIZHDJYLRWNX-UHFFFAOYSA-N
MW273.05 g/mol
LogP1.97
Rot. Bonds1

About 2-bromo-4,6-difluorobenzenesulfonic acid

2-bromo-4,6-difluorobenzenesulfonic acid (PubChem CID 87704904) has the molecular formula C6H3BrF2O3S and a molecular weight of 273.05 g/mol. Its IUPAC name is 2-bromo-4,6-difluorobenzenesulfonic acid.

Molecular Properties

Compound Name2-bromo-4,6-difluorobenzenesulfonic acid
PubChem CID87704904
Molecular FormulaC6H3BrF2O3S
Molecular Weight273.05 g/mol
Exact Mass271.90
IUPAC Name2-bromo-4,6-difluorobenzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C6H3BrF2O3S/c7-4-1-3(8)2-5(9)6(4)13(10,11)12/h1-2H,(H,10,11,12)
InChIKeyRLZIZHDJYLRWNX-UHFFFAOYSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.05
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,6-difluorobenzenesulfonyl fluoride
CID 99939039
3-bromo-2,4,6-trifluorobenzenesulfonic acid
CID 174944086
2-bromo-4,6-difluoro-N',N'-dimethylbenzenesulfonohydrazide
CID 83022882
2,4,6-trifluorobenzenesulfonamide
CID 2778291
3-[(2-bromo-4,6-difluorophenyl)sulfonylamino]propanoic acid
CID 43091467
2-bromo-4,6-difluoro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616375
2-bromo-4,6-difluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60643600
2-bromo-N-(2,4-dibromophenyl)-4,6-difluorobenzenesulfonamide
CID 60640704
N-(2-aminoethyl)-2-bromo-4,6-difluoro-N-methylbenzenesulfonamide
CID 62686253
2-bromo-N-(2,5-dibromophenyl)-4,6-difluorobenzenesulfonamide
CID 63422484
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791
2-bromo-4,6-difluoro-N-(2-hydroxyethyl)-N-propylbenzenesulfonamide
CID 61216060

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-difluorobenzenesulfonic acid?
The IUPAC name of 2-bromo-4,6-difluorobenzenesulfonic acid (CID 87704904) is 2-bromo-4,6-difluorobenzenesulfonic acid.
What is the SMILES notation for 2-bromo-4,6-difluorobenzenesulfonic acid?
The canonical SMILES for 2-bromo-4,6-difluorobenzenesulfonic acid is O=S(=O)(O)c1c(F)cc(F)cc1Br.
What is the InChIKey of 2-bromo-4,6-difluorobenzenesulfonic acid?
The InChIKey is RLZIZHDJYLRWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2O3S/c7-4-1-3(8)2-5(9)6(4)13(10,11)12/h1-2H,(H,10,11,12).
What are the key properties of 2-bromo-4,6-difluorobenzenesulfonic acid?
2-bromo-4,6-difluorobenzenesulfonic acid has a molecular weight of 273.05 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-difluorobenzenesulfonic acid is sourced from PubChem (CID 87704904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).