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

C21H18F4O4S — CID 176604292

IUPAC2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC3)cc(C3CC3)cc2C2CC2)c(F)c1F
InChIInChI=1S/C21H18F4O4S/c22-15-17(24)21(30(26,27)28)18(25)16(23)20(15)29-19-13(10-3-4-10)7-12(9-1-2-9)8-14(19)11-5-6-11/h7-11H,1-6H2,(H,26,27,28)
InChIKeyPENARRDQKMLZCK-UHFFFAOYSA-N
MW442.43 g/mol
LogP5.91
Rot. Bonds6

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

2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid (PubChem CID 176604292) has the molecular formula C21H18F4O4S and a molecular weight of 442.43 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
PubChem CID176604292
Molecular FormulaC21H18F4O4S
Molecular Weight442.43 g/mol
Exact Mass442.09
IUPAC Name2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC3)cc(C3CC3)cc2C2CC2)c(F)c1F
InChIInChI=1S/C21H18F4O4S/c22-15-17(24)21(30(26,27)28)18(25)16(23)20(15)29-19-13(10-3-4-10)7-12(9-1-2-9)8-14(19)11-5-6-11/h7-11H,1-6H2,(H,26,27,28)
InChIKeyPENARRDQKMLZCK-UHFFFAOYSA-N
XLogP5.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid (CID 176604292) is 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid is O=S(=O)(O)c1c(F)c(F)c(Oc2c(C3CC3)cc(C3CC3)cc2C2CC2)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid?
The InChIKey is PENARRDQKMLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4O4S/c22-15-17(24)21(30(26,27)28)18(25)16(23)20(15)29-19-13(10-3-4-10)7-12(9-1-2-9)8-14(19)11-5-6-11/h7-11H,1-6H2,(H,26,27,28).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid has a molecular weight of 442.43 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,4,6-tricyclopropylphenoxy)benzenesulfonic acid is sourced from PubChem (CID 176604292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).