4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

C18H18F4O7S2 — CID 58364055

IUPAC4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C18H18F4O7S2/c1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,27)
InChIKeyHHMFZKCHASQJSF-UHFFFAOYSA-N
MW486.46 g/mol
LogP3.79
Rot. Bonds9

About 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid

4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 58364055) has the molecular formula C18H18F4O7S2 and a molecular weight of 486.46 g/mol. Its IUPAC name is 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID58364055
Molecular FormulaC18H18F4O7S2
Molecular Weight486.46 g/mol
Exact Mass486.04
IUPAC Name4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C18H18F4O7S2/c1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,27)
InChIKeyHHMFZKCHASQJSF-UHFFFAOYSA-N
XLogP3.79
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_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 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 58364055) is 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)c1ccc(OS(=O)(=O)CCOc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is HHMFZKCHASQJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O7S2/c1-3-10(2)11-4-6-12(7-5-11)29-30(23,24)9-8-28-17-13(19)15(21)18(31(25,26)27)16(22)14(17)20/h4-7,10H,3,8-9H2,1-2H3,(H,25,26,27).
What are the key properties of 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 486.46 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butan-2-ylphenoxy)sulfonylethoxy]-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 58364055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).