1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid

C12H8F4O4S — CID 59344322

IUPAC1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)Oc1cccc2ccccc12
InChIInChI=1S/C12H8F4O4S/c13-11(14,12(15,16)21(17,18)19)20-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,17,18,19)
InChIKeyLMGWKRLKOQTRAN-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.29
Rot. Bonds4

About 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid

1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid (PubChem CID 59344322) has the molecular formula C12H8F4O4S and a molecular weight of 324.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
PubChem CID59344322
Molecular FormulaC12H8F4O4S
Molecular Weight324.25 g/mol
Exact Mass324.01
IUPAC Name1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)Oc1cccc2ccccc12
InChIInChI=1S/C12H8F4O4S/c13-11(14,12(15,16)21(17,18)19)20-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,17,18,19)
InChIKeyLMGWKRLKOQTRAN-UHFFFAOYSA-N
XLogP3.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic 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 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid (CID 59344322) is 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)Oc1cccc2ccccc12.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid?
The InChIKey is LMGWKRLKOQTRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4O4S/c13-11(14,12(15,16)21(17,18)19)20-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,17,18,19).
What are the key properties of 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid?
1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid has a molecular weight of 324.25 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid is sourced from PubChem (CID 59344322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).