2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid

C13H6F4O5S — CID 118198311

IUPAC2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid
SMILESO=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C13H6F4O5S/c14-8-7(13(18)22-6-4-2-1-3-5-6)12(23(19,20)21)11(17)10(16)9(8)15/h1-5H,(H,19,20,21)
InChIKeyWWTNFPHYSHNTJW-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.71
Rot. Bonds3

About 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid

2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid (PubChem CID 118198311) has the molecular formula C13H6F4O5S and a molecular weight of 350.25 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid
PubChem CID118198311
Molecular FormulaC13H6F4O5S
Molecular Weight350.25 g/mol
Exact Mass349.99
IUPAC Name2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid
SMILESO=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)O
InChIInChI=1S/C13H6F4O5S/c14-8-7(13(18)22-6-4-2-1-3-5-6)12(23(19,20)21)11(17)10(16)9(8)15/h1-5H,(H,19,20,21)
InChIKeyWWTNFPHYSHNTJW-UHFFFAOYSA-N
XLogP2.71
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic 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 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid (CID 118198311) is 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid is O=C(Oc1ccccc1)c1c(F)c(F)c(F)c(F)c1S(=O)(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid?
The InChIKey is WWTNFPHYSHNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F4O5S/c14-8-7(13(18)22-6-4-2-1-3-5-6)12(23(19,20)21)11(17)10(16)9(8)15/h1-5H,(H,19,20,21).
What are the key properties of 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid?
2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid has a molecular weight of 350.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzenesulfonic acid is sourced from PubChem (CID 118198311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).