3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid

C6H9F3O5S — CID 177115328

IUPAC3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
SMILESCC(=O)OC(C)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C6H9F3O5S/c1-3(14-4(2)10)5(6(7,8)9)15(11,12)13/h3,5H,1-2H3,(H,11,12,13)
InChIKeyFITXQVYIBCUKED-UHFFFAOYSA-N
MW250.19 g/mol
LogP0.76
Rot. Bonds3

About 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid

3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid (PubChem CID 177115328) has the molecular formula C6H9F3O5S and a molecular weight of 250.19 g/mol. Its IUPAC name is 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid.

Molecular Properties

Compound Name3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
PubChem CID177115328
Molecular FormulaC6H9F3O5S
Molecular Weight250.19 g/mol
Exact Mass250.01
IUPAC Name3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid
SMILESCC(=O)OC(C)C(C(F)(F)F)S(=O)(=O)O
InChIInChI=1S/C6H9F3O5S/c1-3(14-4(2)10)5(6(7,8)9)15(11,12)13/h3,5H,1-2H3,(H,11,12,13)
InChIKeyFITXQVYIBCUKED-UHFFFAOYSA-N
XLogP0.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.19
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3S,4S,5R)-3,4,5-triacetyloxyhexan-2-yl] acetate
CID 92643864
3-fluorobutan-2-yl acetate
CID 15210783
2-acetyloxy-2-alumanyl-1,1-difluoroethanesulfonic acid
CID 162546913
2-acetyloxypropyl-methyl-bis(trifluoromethylsulfonyl)phosphanium
CID 89000433
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
1,1-difluoro-2-(3-methylbutan-2-yloxy)-2-oxoethanesulfonic acid
CID 129070703
1-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 174546702
(3-bromo-1,1,1-trifluoro-3-oxopropan-2-yl) acetate
CID 151246638
(1,1,1,3-tetrafluoro-3-hydroxypropan-2-yl) acetate
CID 162617394
(1-chloro-1-hydroxypropan-2-yl) acetate
CID 87865269
(1,1,1-trifluoro-3-methylsulfinyl-3-methylsulfonylpropan-2-yl) acetate
CID 102359227
[(2R,3S)-3-(4-methylphenyl)sulfonyloxybutan-2-yl] acetate
CID 13261107

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid?
The IUPAC name of 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid (CID 177115328) is 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid.
What is the SMILES notation for 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid?
The canonical SMILES for 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid is CC(=O)OC(C)C(C(F)(F)F)S(=O)(=O)O.
What is the InChIKey of 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid?
The InChIKey is FITXQVYIBCUKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O5S/c1-3(14-4(2)10)5(6(7,8)9)15(11,12)13/h3,5H,1-2H3,(H,11,12,13).
What are the key properties of 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid?
3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid has a molecular weight of 250.19 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-1,1,1-trifluorobutane-2-sulfonic acid is sourced from PubChem (CID 177115328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).