2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid

C7HF7O3S — CID 87387907

IUPAC2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C7HF7O3S/c8-2-1(7(12,13)14)6(18(15,16)17)5(11)4(10)3(2)9/h(H,15,16,17)
InChIKeyLPPLRVIQFZQITK-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.51
Rot. Bonds1

About 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid

2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid (PubChem CID 87387907) has the molecular formula C7HF7O3S and a molecular weight of 298.14 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
PubChem CID87387907
Molecular FormulaC7HF7O3S
Molecular Weight298.14 g/mol
Exact Mass297.95
IUPAC Name2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(F)c(F)c1C(F)(F)F
InChIInChI=1S/C7HF7O3S/c8-2-1(7(12,13)14)6(18(15,16)17)5(11)4(10)3(2)9/h(H,15,16,17)
InChIKeyLPPLRVIQFZQITK-UHFFFAOYSA-N
XLogP2.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.51
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 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid (CID 87387907) is 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1C(F)(F)F.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid?
The InChIKey is LPPLRVIQFZQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HF7O3S/c8-2-1(7(12,13)14)6(18(15,16)17)5(11)4(10)3(2)9/h(H,15,16,17).
What are the key properties of 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid?
2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid has a molecular weight of 298.14 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(trifluoromethyl)benzenesulfonic acid is sourced from PubChem (CID 87387907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).