4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C17H14F4O5S — CID 58364161

IUPAC4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C17H14F4O5S/c1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19/h4-8H,3H2,1-2H3,(H,23,24,25)
InChIKeyBAPZYZSTVOYKRM-UHFFFAOYSA-N
MW406.35 g/mol
LogP4.22
Rot. Bonds5

About 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 58364161) has the molecular formula C17H14F4O5S and a molecular weight of 406.35 g/mol. Its IUPAC name is 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID58364161
Molecular FormulaC17H14F4O5S
Molecular Weight406.35 g/mol
Exact Mass406.05
IUPAC Name4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1
InChIInChI=1S/C17H14F4O5S/c1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19/h4-8H,3H2,1-2H3,(H,23,24,25)
InChIKeyBAPZYZSTVOYKRM-UHFFFAOYSA-N
XLogP4.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 58364161) is 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CCC(C)c1ccc(C(=O)Oc2c(F)c(F)c(S(=O)(=O)O)c(F)c2F)cc1.
What is the InChIKey of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BAPZYZSTVOYKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4O5S/c1-3-8(2)9-4-6-10(7-5-9)17(22)26-15-11(18)13(20)16(27(23,24)25)14(21)12(15)19/h4-8H,3H2,1-2H3,(H,23,24,25).
What are the key properties of 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 406.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butan-2-ylbenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 58364161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).