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

C5H6F6O3S — CID 87154647

IUPAC4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c6-4(7,8)3(5(9,10)11)1-2-15(12,13)14/h3H,1-2H2,(H,12,13,14)
InChIKeyBMCMQJPLMRPZPB-UHFFFAOYSA-N
MW260.15 g/mol
LogP2.01
Rot. Bonds3

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

4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid (PubChem CID 87154647) has the molecular formula C5H6F6O3S and a molecular weight of 260.15 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid
PubChem CID87154647
Molecular FormulaC5H6F6O3S
Molecular Weight260.15 g/mol
Exact Mass259.99
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid
SMILESO=S(=O)(O)CCC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H6F6O3S/c6-4(7,8)3(5(9,10)11)1-2-15(12,13)14/h3H,1-2H2,(H,12,13,14)
InChIKeyBMCMQJPLMRPZPB-UHFFFAOYSA-N
XLogP2.01
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.15
LogP ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid (CID 87154647) is 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid is O=S(=O)(O)CCC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
The InChIKey is BMCMQJPLMRPZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6F6O3S/c6-4(7,8)3(5(9,10)11)1-2-15(12,13)14/h3H,1-2H2,(H,12,13,14).
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid?
4,4,4-trifluoro-3-(trifluoromethyl)butane-1-sulfonic acid has a molecular weight of 260.15 g/mol, XLogP of 2.01, 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-(trifluoromethyl)butane-1-sulfonic acid is sourced from PubChem (CID 87154647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).