2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid

C18H18F4O4S — CID 88542753

IUPAC2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid
SMILESCCC(C)(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C18H18F4O4S/c1-4-18(2,3)11-7-5-10(6-8-11)9-26-16-12(19)14(21)17(27(23,24)25)15(22)13(16)20/h5-8H,4,9H2,1-3H3,(H,23,24,25)
InChIKeyZMAAINQJWUIQRC-UHFFFAOYSA-N
MW406.40 g/mol
LogP4.76
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid (PubChem CID 88542753) has the molecular formula C18H18F4O4S and a molecular weight of 406.40 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid
PubChem CID88542753
Molecular FormulaC18H18F4O4S
Molecular Weight406.40 g/mol
Exact Mass406.09
IUPAC Name2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid
SMILESCCC(C)(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C18H18F4O4S/c1-4-18(2,3)11-7-5-10(6-8-11)9-26-16-12(19)14(21)17(27(23,24)25)15(22)13(16)20/h5-8H,4,9H2,1-3H3,(H,23,24,25)
InChIKeyZMAAINQJWUIQRC-UHFFFAOYSA-N
XLogP4.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 54.76
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-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid (CID 88542753) is 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid is CCC(C)(C)c1ccc(COc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid?
The InChIKey is ZMAAINQJWUIQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4O4S/c1-4-18(2,3)11-7-5-10(6-8-11)9-26-16-12(19)14(21)17(27(23,24)25)15(22)13(16)20/h5-8H,4,9H2,1-3H3,(H,23,24,25).
What are the key properties of 2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid has a molecular weight of 406.40 g/mol, XLogP of 4.76, 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-[[4-(2-methylbutan-2-yl)phenyl]methoxy]benzenesulfonic acid is sourced from PubChem (CID 88542753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).