1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid

C8H13F3O5S — CID 123702878

IUPAC1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid
SMILESCCC(C=O)COCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H13F3O5S/c1-2-6(3-12)4-16-5-7(9)8(10,11)17(13,14)15/h3,6-7H,2,4-5H2,1H3,(H,13,14,15)
InChIKeyKKPFDDBIDDCXMT-UHFFFAOYSA-N
MW278.25 g/mol
LogP1.05
Rot. Bonds8

About 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid

1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid (PubChem CID 123702878) has the molecular formula C8H13F3O5S and a molecular weight of 278.25 g/mol. Its IUPAC name is 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid
PubChem CID123702878
Molecular FormulaC8H13F3O5S
Molecular Weight278.25 g/mol
Exact Mass278.04
IUPAC Name1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid
SMILESCCC(C=O)COCC(F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C8H13F3O5S/c1-2-6(3-12)4-16-5-7(9)8(10,11)17(13,14)15/h3,6-7H,2,4-5H2,1H3,(H,13,14,15)
InChIKeyKKPFDDBIDDCXMT-UHFFFAOYSA-N
XLogP1.05
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;1,1,2-trifluorobutane-1-sulfonic acid
CID 173170473
3-(diethylcarbamothioyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422508
3-[cyclohexyl(formyl)carbamoyl]oxy-1,1,2-trifluoropropane-1-sulfonic acid
CID 58422401
1,1,2-trifluoro-3-(4-hydroxy-3-methylbutoxy)carbonyloxypropane-1-sulfonic acid
CID 58422434
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882
3-(cyclohexanecarbonyloxy)-1,1,2-trifluoropropane-1-sulfonic acid
CID 122695531
1,1,2-trifluoro-3-(1-formyloxy-2,2,3-trimethylcyclopentanecarbonyl)oxypropane-1-sulfonic acid
CID 118861925
1,1-difluoro-2-propan-2-yloxypropane-1-sulfonic acid
CID 129070341
1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid
CID 175178099
(2S)-2-ethylpentanal
CID 71368973
1,1-difluoro-2-[(2-methylpropan-2-yl)oxy]propane-1-sulfonic acid
CID 89106008

Frequently Asked Questions

What is the IUPAC name of 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid?
The IUPAC name of 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid (CID 123702878) is 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid is CCC(C=O)COCC(F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid?
The InChIKey is KKPFDDBIDDCXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O5S/c1-2-6(3-12)4-16-5-7(9)8(10,11)17(13,14)15/h3,6-7H,2,4-5H2,1H3,(H,13,14,15).
What are the key properties of 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid?
1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid has a molecular weight of 278.25 g/mol, XLogP of 1.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoro-3-(2-formylbutoxy)propane-1-sulfonic acid is sourced from PubChem (CID 123702878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).