4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid

C6H5F9O3S — CID 87155529

IUPAC4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O3S/c7-4(8,9)3(5(10,11)12,6(13,14)15)1-2-19(16,17)18/h1-2H2,(H,16,17,18)
InChIKeyMRJOXAJYDBMUOS-UHFFFAOYSA-N
MW328.15 g/mol
LogP2.94
Rot. Bonds3

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

4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid (PubChem CID 87155529) has the molecular formula C6H5F9O3S and a molecular weight of 328.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid
PubChem CID87155529
Molecular FormulaC6H5F9O3S
Molecular Weight328.15 g/mol
Exact Mass327.98
IUPAC Name4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H5F9O3S/c7-4(8,9)3(5(10,11)12,6(13,14)15)1-2-19(16,17)18/h1-2H2,(H,16,17,18)
InChIKeyMRJOXAJYDBMUOS-UHFFFAOYSA-N
XLogP2.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.94
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

FT-Pfsa; C4H5F5O3S
CID 85694534
1,1,1,4,4,4-Hexafluorobutane-2-sulfonic acid
CID 23533132
2,2,4,4,4-Pentafluorobutane-1-sulfonic acid
CID 58070655
2,2,3,3,4-Pentafluorobutane-1-sulfonic acid
CID 58143045
4,4,4-Trifluoro-3-(trifluoromethyl)butane-2-sulfonic acid
CID 87154646
4,4,4-Trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid
CID 87154647
3,3,3-Trifluoro-2,2-bis(trifluoromethyl)propane-1-sulfonic acid
CID 87154750
3,3,3-Trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 87154845
1,1,1,2-Tetrafluoro-3,3-dimethylbutane-2-sulfonic acid
CID 87155530
4,4,4-Trifluoro-3,3-bis(trifluoromethyl)butane-2-sulfonic acid
CID 87155531
2,2,3,4,4,4-Hexafluorobutane-1-sulfonic acid
CID 87329470
2,2,3,3,4,4-Hexafluorobutane-1-sulfonic acid
CID 87329579

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid?
The IUPAC name of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid (CID 87155529) is 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid.
What is the SMILES notation for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid?
The canonical SMILES for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid is O=S(=O)(O)CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid?
The InChIKey is MRJOXAJYDBMUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F9O3S/c7-4(8,9)3(5(10,11)12,6(13,14)15)1-2-19(16,17)18/h1-2H2,(H,16,17,18).
What are the key properties of 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid?
4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid has a molecular weight of 328.15 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-bis(trifluoromethyl)butane-1-sulfonic acid is sourced from PubChem (CID 87155529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).