3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate

C5H4F7O3S- — CID 101238822

IUPAC3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate
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)/p-1
InChIKeyBFWAPQMKQAGQMT-UHFFFAOYSA-M
MW277.14 g/mol
LogP1.75
Rot. Bonds3

About 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate

3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate (PubChem CID 101238822) has the molecular formula C5H4F7O3S- and a molecular weight of 277.14 g/mol. Its IUPAC name is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate.

Molecular Properties

Compound Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate
PubChem CID101238822
Molecular FormulaC5H4F7O3S-
Molecular Weight277.14 g/mol
Exact Mass276.98
IUPAC Name3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate
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)/p-1
InChIKeyBFWAPQMKQAGQMT-UHFFFAOYSA-M
XLogP1.75
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate?
The IUPAC name of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate (CID 101238822) is 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate.
What is the SMILES notation for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate?
The canonical SMILES for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate 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-sulfonate?
The InChIKey is BFWAPQMKQAGQMT-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate?
3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate has a molecular weight of 277.14 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrafluoro-3-(trifluoromethyl)butane-1-sulfonate is sourced from PubChem (CID 101238822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).