1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate

C4H5F4O4S- — CID 59030176

IUPAC1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCO
InChIInChI=1S/C4H6F4O4S/c5-3(6,1-2-9)4(7,8)13(10,11)12/h9H,1-2H2,(H,10,11,12)/p-1
InChIKeyFMWOQCFGKLGVLR-UHFFFAOYSA-M
MW225.14 g/mol
LogP0.14
Rot. Bonds4

About 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate

1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate (PubChem CID 59030176) has the molecular formula C4H5F4O4S- and a molecular weight of 225.14 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
PubChem CID59030176
Molecular FormulaC4H5F4O4S-
Molecular Weight225.14 g/mol
Exact Mass224.99
IUPAC Name1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCO
InChIInChI=1S/C4H6F4O4S/c5-3(6,1-2-9)4(7,8)13(10,11)12/h9H,1-2H2,(H,10,11,12)/p-1
InChIKeyFMWOQCFGKLGVLR-UHFFFAOYSA-M
XLogP0.14
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.14
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
The IUPAC name of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate (CID 59030176) is 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCO.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
The InChIKey is FMWOQCFGKLGVLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H6F4O4S/c5-3(6,1-2-9)4(7,8)13(10,11)12/h9H,1-2H2,(H,10,11,12)/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate?
1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate has a molecular weight of 225.14 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-hydroxybutane-1-sulfonate is sourced from PubChem (CID 59030176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).