4-(trifluoromethylsulfonyloxy)benzenesulfonic acid

C7H5F3O6S2 — CID 20671199

IUPAC4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H5F3O6S2/c8-7(9,10)18(14,15)16-5-1-3-6(4-2-5)17(11,12)13/h1-4H,(H,11,12,13)
InChIKeyJCERKUTUYDVQIV-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.16
Rot. Bonds3

About 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid

4-(trifluoromethylsulfonyloxy)benzenesulfonic acid (PubChem CID 20671199) has the molecular formula C7H5F3O6S2 and a molecular weight of 306.24 g/mol. Its IUPAC name is 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
PubChem CID20671199
Molecular FormulaC7H5F3O6S2
Molecular Weight306.24 g/mol
Exact Mass305.95
IUPAC Name4-(trifluoromethylsulfonyloxy)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H5F3O6S2/c8-7(9,10)18(14,15)16-5-1-3-6(4-2-5)17(11,12)13/h1-4H,(H,11,12,13)
InChIKeyJCERKUTUYDVQIV-UHFFFAOYSA-N
XLogP1.16
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
bis[4-(trifluoromethylsulfonyloxy)phenyl]iodanium
CID 154723322
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
[4-(trifluoromethylsulfonyloxy)phenyl]boronic acid
CID 101156352
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
4-(trifluoromethylsulfonyloxy)phthalic acid
CID 87855598
4-(4-sulfophenoxy)carbonyloxybenzenesulfonic acid
CID 57218544
CID 173009795
CID 173009795
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
CID 22603567
4-(1,1-dihydroxyethoxy)benzenesulfonic acid
CID 19090283

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid?
The IUPAC name of 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid (CID 20671199) is 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid.
What is the SMILES notation for 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid?
The canonical SMILES for 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid is O=S(=O)(O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid?
The InChIKey is JCERKUTUYDVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O6S2/c8-7(9,10)18(14,15)16-5-1-3-6(4-2-5)17(11,12)13/h1-4H,(H,11,12,13).
What are the key properties of 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid?
4-(trifluoromethylsulfonyloxy)benzenesulfonic acid has a molecular weight of 306.24 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethylsulfonyloxy)benzenesulfonic acid is sourced from PubChem (CID 20671199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).