4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid

C18H16F4O6S — CID 118048673

IUPAC4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(=O)OC)c1
InChIInChI=1S/C18H16F4O6S/c1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20/h5-8H,4H2,1-3H3,(H,24,25,26)
InChIKeyVQLFSXAGWZITHN-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.58
Rot. Bonds6

About 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 118048673) has the molecular formula C18H16F4O6S and a molecular weight of 436.38 g/mol. Its IUPAC name is 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID118048673
Molecular FormulaC18H16F4O6S
Molecular Weight436.38 g/mol
Exact Mass436.06
IUPAC Name4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(=O)OC)c1
InChIInChI=1S/C18H16F4O6S/c1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20/h5-8H,4H2,1-3H3,(H,24,25,26)
InChIKeyVQLFSXAGWZITHN-UHFFFAOYSA-N
XLogP4.58
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 118048673) is 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)c1ccc(Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)c(C(=O)OC)c1.
What is the InChIKey of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is VQLFSXAGWZITHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4O6S/c1-4-8(2)9-5-6-11(10(7-9)18(23)27-3)28-16-12(19)14(21)17(29(24,25)26)15(22)13(16)20/h5-8H,4H2,1-3H3,(H,24,25,26).
What are the key properties of 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 436.38 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-yl-2-methoxycarbonylphenoxy)-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 118048673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).