3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid

C8H13F3O5S — CID 88597053

IUPAC3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid
SMILESCC(C)(C)C(=O)OCC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H13F3O5S/c1-7(2,3)6(12)16-4-5(8(9,10)11)17(13,14)15/h5H,4H2,1-3H3,(H,13,14,15)
InChIKeyHYSGWOSSFCQWAW-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.39
Rot. Bonds3

About 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid

3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid (PubChem CID 88597053) has the molecular formula C8H13F3O5S and a molecular weight of 278.25 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid
PubChem CID88597053
Molecular FormulaC8H13F3O5S
Molecular Weight278.25 g/mol
Exact Mass278.04
IUPAC Name3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid
SMILESCC(C)(C)C(=O)OCC(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C8H13F3O5S/c1-7(2,3)6(12)16-4-5(8(9,10)11)17(13,14)15/h5H,4H2,1-3H3,(H,13,14,15)
InChIKeyHYSGWOSSFCQWAW-UHFFFAOYSA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid?
The IUPAC name of 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid (CID 88597053) is 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid.
What is the SMILES notation for 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid?
The canonical SMILES for 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid is CC(C)(C)C(=O)OCC(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid?
The InChIKey is HYSGWOSSFCQWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O5S/c1-7(2,3)6(12)16-4-5(8(9,10)11)17(13,14)15/h5H,4H2,1-3H3,(H,13,14,15).
What are the key properties of 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid?
3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid has a molecular weight of 278.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyloxy)-1,1,1-trifluoropropane-2-sulfonic acid is sourced from PubChem (CID 88597053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).