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

C12H2F8O7S2 — CID 142765455

IUPAC2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(F)c(F)c1Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C12H2F8O7S2/c13-1-3(15)7(19)11(28(21,22)23)9(5(1)17)27-10-6(18)2(14)4(16)8(20)12(10)29(24,25)26/h(H,21,22,23)(H,24,25,26)
InChIKeyUGJQWOLCALTFID-UHFFFAOYSA-N
MW474.26 g/mol
LogP3.09
Rot. Bonds4

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

2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid (PubChem CID 142765455) has the molecular formula C12H2F8O7S2 and a molecular weight of 474.26 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
PubChem CID142765455
Molecular FormulaC12H2F8O7S2
Molecular Weight474.26 g/mol
Exact Mass473.91
IUPAC Name2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(F)c(F)c1Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C12H2F8O7S2/c13-1-3(15)7(19)11(28(21,22)23)9(5(1)17)27-10-6(18)2(14)4(16)8(20)12(10)29(24,25)26/h(H,21,22,23)(H,24,25,26)
InChIKeyUGJQWOLCALTFID-UHFFFAOYSA-N
XLogP3.09
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.26
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid (CID 142765455) is 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1Oc1c(F)c(F)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid?
The InChIKey is UGJQWOLCALTFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H2F8O7S2/c13-1-3(15)7(19)11(28(21,22)23)9(5(1)17)27-10-6(18)2(14)4(16)8(20)12(10)29(24,25)26/h(H,21,22,23)(H,24,25,26).
What are the key properties of 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid?
2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid has a molecular weight of 474.26 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-(2,3,4,5-tetrafluoro-6-sulfophenoxy)benzenesulfonic acid is sourced from PubChem (CID 142765455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).