3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid

C5H5F7O3S — CID 87649800

IUPAC3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F7O3S/c6-3(4(7,8)9,5(10,11)12)1-2-16(13,14)15/h1-2H2,(H,13,14,15)
InChIKeyBFWAPQMKQAGQMT-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.10
Rot. Bonds3

About 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid

3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid (PubChem CID 87649800) has the molecular formula C5H5F7O3S and a molecular weight of 278.14 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid
PubChem CID87649800
Molecular FormulaC5H5F7O3S
Molecular Weight278.14 g/mol
Exact Mass277.98
IUPAC Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H5F7O3S/c6-3(4(7,8)9,5(10,11)12)1-2-16(13,14)15/h1-2H2,(H,13,14,15)
InChIKeyBFWAPQMKQAGQMT-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.10
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
Hexafluoro-isopropylsulfonic acid
CID 14637647
1H, 1H, 2H, 2H-perfluoro(1,2-13C2)hexanesulfonate
CID 165360292
FT-sulfonic_acid; C4H3F7O3S
CID 17973436
FT-sulfonic_acid; C3H3F5O3S
CID 18991895
FT-Pfsa; C5H5F7O3S
CID 23136191
FT-sulfonic_acid; C5H3F9O3S
CID 85769429
1,2,4-Trifluorobutane-1-sulfonic acid
CID 18182758
4,4,4-Trifluorobutane-1-sulfonic acid
CID 18696191
1,2,2,3,3,4,4-Heptafluorobutane-1-sulfonic acid
CID 18792626

Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
The IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid (CID 87649800) is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid.
What is the SMILES notation for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
The canonical SMILES for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid is O=S(=O)(O)CCC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
The InChIKey is BFWAPQMKQAGQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F7O3S/c6-3(4(7,8)9,5(10,11)12)1-2-16(13,14)15/h1-2H2,(H,13,14,15).
What are the key properties of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid has a molecular weight of 278.14 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonic acid is sourced from PubChem (CID 87649800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).