1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid

C12H8F4O3S — CID 23082513

IUPAC1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C12H8F4O3S/c13-11(14,12(15,16)20(17,18)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,17,18,19)
InChIKeyBBCCXPWJPRBIPK-UHFFFAOYSA-N
MW308.25 g/mol
LogP3.41
Rot. Bonds3

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

1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid (PubChem CID 23082513) has the molecular formula C12H8F4O3S and a molecular weight of 308.25 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid
PubChem CID23082513
Molecular FormulaC12H8F4O3S
Molecular Weight308.25 g/mol
Exact Mass308.01
IUPAC Name1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)c1ccc2ccccc2c1
InChIInChI=1S/C12H8F4O3S/c13-11(14,12(15,16)20(17,18)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,17,18,19)
InChIKeyBBCCXPWJPRBIPK-UHFFFAOYSA-N
XLogP3.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid (CID 23082513) is 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)c1ccc2ccccc2c1.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid?
The InChIKey is BBCCXPWJPRBIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4O3S/c13-11(14,12(15,16)20(17,18)19)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,17,18,19).
What are the key properties of 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid?
1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid has a molecular weight of 308.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-2-naphthalen-2-ylethanesulfonic acid is sourced from PubChem (CID 23082513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).