1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid

C13H10F4O4S — CID 59344324

IUPAC1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCc1cccc2ccccc12
InChIInChI=1S/C13H10F4O4S/c14-12(15,13(16,17)22(18,19)20)21-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,18,19,20)
InChIKeyCKZFUVOOAAIFED-UHFFFAOYSA-N
MW338.28 g/mol
LogP3.43
Rot. Bonds5

About 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid

1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid (PubChem CID 59344324) has the molecular formula C13H10F4O4S and a molecular weight of 338.28 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
PubChem CID59344324
Molecular FormulaC13H10F4O4S
Molecular Weight338.28 g/mol
Exact Mass338.02
IUPAC Name1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid
SMILESO=S(=O)(O)C(F)(F)C(F)(F)OCc1cccc2ccccc12
InChIInChI=1S/C13H10F4O4S/c14-12(15,13(16,17)22(18,19)20)21-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,18,19,20)
InChIKeyCKZFUVOOAAIFED-UHFFFAOYSA-N
XLogP3.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 53.43
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'}

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Related Compounds

1,1,2,2-tetrafluoro-2-naphthalen-1-yloxyethanesulfonic acid
CID 59344322
sodium naphthalen-1-ylmethyl hydrogen sulfate
CID 23620056
1,1,1,3,3,3-hexafluoro-2-(naphthalen-1-ylmethyl)propane-2-sulfonic acid
CID 89249712
hydroxy-(naphthalen-1-ylmethoxy)-oxo-sulfanylidene-λ6-sulfane
CID 56625177
1,1-difluoro-2-[2-(2-naphthalen-1-ylethoxy)-2-oxoethoxy]-2-oxoethanesulfonic acid
CID 87664747
naphthalen-1-amine;trifluoromethanesulfonic acid
CID 175237675
1,1,2,2-tetrafluoro-2-[2-(1-methylnaphthalen-2-yl)propan-2-yloxy]ethanesulfonic acid
CID 59427025
1,1-difluoro-2-oxo-2-(phenanthren-4-ylmethoxy)ethanesulfonic acid
CID 87412489
1-(2-methoxypropan-2-yloxymethyl)naphthalene
CID 141195925
1,1-difluoro-2-(2-naphthalen-1-ylethoxy)-2-oxoethanesulfonate
CID 58021629
ethane-1,2-diol;2-naphthalen-1-ylethyl hydrogen sulfate
CID 87696257
[dimethyl(naphthalen-1-ylmethyl)-λ4-sulfanyl] hydrogen sulfate
CID 134929077

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid?
The IUPAC name of 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid (CID 59344324) is 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid.
What is the SMILES notation for 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid?
The canonical SMILES for 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid is O=S(=O)(O)C(F)(F)C(F)(F)OCc1cccc2ccccc12.
What is the InChIKey of 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid?
The InChIKey is CKZFUVOOAAIFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F4O4S/c14-12(15,13(16,17)22(18,19)20)21-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,18,19,20).
What are the key properties of 1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid?
1,1,2,2-tetrafluoro-2-(naphthalen-1-ylmethoxy)ethanesulfonic acid has a molecular weight of 338.28 g/mol, XLogP of 3.43, 5 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-ylmethoxy)ethanesulfonic acid is sourced from PubChem (CID 59344324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).