4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid

C8H4F4O5S — CID 58907714

IUPAC4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C8H4F4O5S/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10/h1H3,(H,14,15,16)
InChIKeyBGHWYGAEFXVMPX-UHFFFAOYSA-N
MW288.17 g/mol
LogP1.41
Rot. Bonds2

About 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid

4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid (PubChem CID 58907714) has the molecular formula C8H4F4O5S and a molecular weight of 288.17 g/mol. Its IUPAC name is 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid.

Molecular Properties

Compound Name4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
PubChem CID58907714
Molecular FormulaC8H4F4O5S
Molecular Weight288.17 g/mol
Exact Mass287.97
IUPAC Name4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid
SMILESCC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C8H4F4O5S/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10/h1H3,(H,14,15,16)
InChIKeyBGHWYGAEFXVMPX-UHFFFAOYSA-N
XLogP1.41
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.41
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'}

Analyze 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The IUPAC name of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid (CID 58907714) is 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid.
What is the SMILES notation for 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The canonical SMILES for 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid is CC(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
The InChIKey is BGHWYGAEFXVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O5S/c1-2(13)17-7-3(9)5(11)8(18(14,15)16)6(12)4(7)10/h1H3,(H,14,15,16).
What are the key properties of 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid?
4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid has a molecular weight of 288.17 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-2,3,5,6-tetrafluorobenzenesulfonic acid is sourced from PubChem (CID 58907714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).