1,2,4-trifluorobutane-1-sulfonic acid

C4H7F3O3S — CID 18182758

IUPAC1,2,4-trifluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)CCF
InChIInChI=1S/C4H7F3O3S/c5-2-1-3(6)4(7)11(8,9)10/h3-4H,1-2H2,(H,8,9,10)
InChIKeyJWWICYMNIDIBFX-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.87
Rot. Bonds4

About 1,2,4-trifluorobutane-1-sulfonic acid

1,2,4-trifluorobutane-1-sulfonic acid (PubChem CID 18182758) has the molecular formula C4H7F3O3S and a molecular weight of 192.16 g/mol. Its IUPAC name is 1,2,4-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1,2,4-trifluorobutane-1-sulfonic acid
PubChem CID18182758
Molecular FormulaC4H7F3O3S
Molecular Weight192.16 g/mol
Exact Mass192.01
IUPAC Name1,2,4-trifluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)C(F)C(F)CCF
InChIInChI=1S/C4H7F3O3S/c5-2-1-3(6)4(7)11(8,9)10/h3-4H,1-2H2,(H,8,9,10)
InChIKeyJWWICYMNIDIBFX-UHFFFAOYSA-N
XLogP0.87
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4:2 Fluorotelomer sulfonic acid
CID 20734543
Poly(difluoromethylene), alpha-fluoro-omega-(2-sulfoethyl)-
CID 157411
FT-Pfsa; C4H5F5O3S
CID 85694534
2-Fluoroethane-1-sulfonic acid
CID 18400379
1H, 1H, 2H, 2H-perfluoro(1,2-13C2)hexanesulfonate
CID 165360292
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-Pfsa; C5H5F7O3S
CID 23136191
FT-sulfonic_acid; C5H3F9O3S
CID 85769429
2,2-Difluoropropane-1-sulfinic acid
CID 135993223
3-Fluoropropane-1-sulfonic acid
CID 132623
4-Fluorobutane-1-sulfonic acid
CID 3029314
5,5,5-Trifluoropentane-1-sulfonic acid
CID 17888241

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluorobutane-1-sulfonic acid?
The IUPAC name of 1,2,4-trifluorobutane-1-sulfonic acid (CID 18182758) is 1,2,4-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 1,2,4-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 1,2,4-trifluorobutane-1-sulfonic acid is O=S(=O)(O)C(F)C(F)CCF.
What is the InChIKey of 1,2,4-trifluorobutane-1-sulfonic acid?
The InChIKey is JWWICYMNIDIBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F3O3S/c5-2-1-3(6)4(7)11(8,9)10/h3-4H,1-2H2,(H,8,9,10).
What are the key properties of 1,2,4-trifluorobutane-1-sulfonic acid?
1,2,4-trifluorobutane-1-sulfonic acid has a molecular weight of 192.16 g/mol, XLogP of 0.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 18182758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).