2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid

C11H10F4O5S — CID 58037094

IUPAC2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid
SMILESCCC(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O5S/c1-3-4(2)11(16)20-9-5(12)7(14)10(21(17,18)19)8(15)6(9)13/h4H,3H2,1-2H3,(H,17,18,19)
InChIKeyPVVZERDHJDEKLO-UHFFFAOYSA-N
MW330.26 g/mol
LogP2.44
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid

2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid (PubChem CID 58037094) has the molecular formula C11H10F4O5S and a molecular weight of 330.26 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid
PubChem CID58037094
Molecular FormulaC11H10F4O5S
Molecular Weight330.26 g/mol
Exact Mass330.02
IUPAC Name2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid
SMILESCCC(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O5S/c1-3-4(2)11(16)20-9-5(12)7(14)10(21(17,18)19)8(15)6(9)13/h4H,3H2,1-2H3,(H,17,18,19)
InChIKeyPVVZERDHJDEKLO-UHFFFAOYSA-N
XLogP2.44
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.26
LogP ≤ 52.44
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 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic 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 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid (CID 58037094) is 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid is CCC(C)C(=O)Oc1c(F)c(F)c(S(=O)(=O)O)c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid?
The InChIKey is PVVZERDHJDEKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O5S/c1-3-4(2)11(16)20-9-5(12)7(14)10(21(17,18)19)8(15)6(9)13/h4H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid has a molecular weight of 330.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2-methylbutanoyloxy)benzenesulfonic acid is sourced from PubChem (CID 58037094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).