1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid

C13H8F6O3S — CID 89249717

IUPAC1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid
SMILESO=S(=O)(O)C(c1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O3S/c14-12(15,16)11(13(17,18)19,23(20,21)22)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,20,21,22)
InChIKeyJTKZNXWCEULGQP-UHFFFAOYSA-N
MW358.26 g/mol
LogP4.05
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid

1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid (PubChem CID 89249717) has the molecular formula C13H8F6O3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid
PubChem CID89249717
Molecular FormulaC13H8F6O3S
Molecular Weight358.26 g/mol
Exact Mass358.01
IUPAC Name1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid
SMILESO=S(=O)(O)C(c1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H8F6O3S/c14-12(15,16)11(13(17,18)19,23(20,21)22)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,20,21,22)
InChIKeyJTKZNXWCEULGQP-UHFFFAOYSA-N
XLogP4.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid (CID 89249717) is 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid is O=S(=O)(O)C(c1ccc2ccccc2c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid?
The InChIKey is JTKZNXWCEULGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6O3S/c14-12(15,16)11(13(17,18)19,23(20,21)22)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,20,21,22).
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid?
1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid has a molecular weight of 358.26 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-naphthalen-2-ylpropane-2-sulfonic acid is sourced from PubChem (CID 89249717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).