4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid

C12H4BrF5O3S — CID 57372260

IUPAC4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H4BrF5O3S/c13-4-1-2-6(22(19,20)21)5(3-4)7-8(14)10(16)12(18)11(17)9(7)15/h1-3H,(H,19,20,21)
InChIKeyWQTLFYWHCKWBOE-UHFFFAOYSA-N
MW403.12 g/mol
LogP4.06
Rot. Bonds2

About 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid

4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid (PubChem CID 57372260) has the molecular formula C12H4BrF5O3S and a molecular weight of 403.12 g/mol. Its IUPAC name is 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
PubChem CID57372260
Molecular FormulaC12H4BrF5O3S
Molecular Weight403.12 g/mol
Exact Mass401.90
IUPAC Name4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)cc1-c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H4BrF5O3S/c13-4-1-2-6(22(19,20)21)5(3-4)7-8(14)10(16)12(18)11(17)9(7)15/h1-3H,(H,19,20,21)
InChIKeyWQTLFYWHCKWBOE-UHFFFAOYSA-N
XLogP4.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 54.06
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 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
The IUPAC name of 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid (CID 57372260) is 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
The canonical SMILES for 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Br)cc1-c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
The InChIKey is WQTLFYWHCKWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrF5O3S/c13-4-1-2-6(22(19,20)21)5(3-4)7-8(14)10(16)12(18)11(17)9(7)15/h1-3H,(H,19,20,21).
What are the key properties of 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid?
4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid has a molecular weight of 403.12 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,3,4,5,6-pentafluorophenyl)benzenesulfonic acid is sourced from PubChem (CID 57372260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).