3-(trifluoromethoxy)propane-1-sulfonic acid

C4H7F3O4S — CID 152623233

IUPAC3-(trifluoromethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC(F)(F)F
InChIInChI=1S/C4H7F3O4S/c5-4(6,7)11-2-1-3-12(8,9)10/h1-3H2,(H,8,9,10)
InChIKeyZBYVPXTZQOXFQF-UHFFFAOYSA-N
MW208.16 g/mol
LogP0.80
Rot. Bonds4

About 3-(trifluoromethoxy)propane-1-sulfonic acid

3-(trifluoromethoxy)propane-1-sulfonic acid (PubChem CID 152623233) has the molecular formula C4H7F3O4S and a molecular weight of 208.16 g/mol. Its IUPAC name is 3-(trifluoromethoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(trifluoromethoxy)propane-1-sulfonic acid
PubChem CID152623233
Molecular FormulaC4H7F3O4S
Molecular Weight208.16 g/mol
Exact Mass208.00
IUPAC Name3-(trifluoromethoxy)propane-1-sulfonic acid
SMILESO=S(=O)(O)CCCOC(F)(F)F
InChIInChI=1S/C4H7F3O4S/c5-4(6,7)11-2-1-3-12(8,9)10/h1-3H2,(H,8,9,10)
InChIKeyZBYVPXTZQOXFQF-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;10-(trifluoromethoxy)decane-1-sulfonic acid
CID 173066586
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
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3-formyloxypropane-1-sulfonic acid
CID 87529838
3-chlorooxypropane-1-sulfonic acid
CID 22078943
3-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
CID 175801605
4-(1,2,2-trifluoroethenoxy)butane-1-sulfonic acid
CID 175028087
7,7,7-trifluoroheptane-1-sulfonic acid
CID 134206344
3-(trifluoromethoxy)propyl dihydrogen phosphite
CID 175202397
3-[2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(trifluoromethoxy)ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 158094318
CID 88853027
CID 88853027
octane-1,8-disulfonic acid
CID 18172926
3-ethylsulfonyloxypropane-1-sulfonic acid
CID 123376952

Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(trifluoromethoxy)propane-1-sulfonic acid (CID 152623233) is 3-(trifluoromethoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(trifluoromethoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(trifluoromethoxy)propane-1-sulfonic acid is O=S(=O)(O)CCCOC(F)(F)F.
What is the InChIKey of 3-(trifluoromethoxy)propane-1-sulfonic acid?
The InChIKey is ZBYVPXTZQOXFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O4S/c5-4(6,7)11-2-1-3-12(8,9)10/h1-3H2,(H,8,9,10).
What are the key properties of 3-(trifluoromethoxy)propane-1-sulfonic acid?
3-(trifluoromethoxy)propane-1-sulfonic acid has a molecular weight of 208.16 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethoxy)propane-1-sulfonic acid is sourced from PubChem (CID 152623233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).