2,2,4,4,4-pentafluorobutane-1-sulfonate

C4H4F5O3S- — CID 58070654

IUPAC2,2,4,4,4-pentafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)(F)CC(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-3(6,1-4(7,8)9)2-13(10,11)12/h1-2H2,(H,10,11,12)/p-1
InChIKeyGPLAPTHXCOXFSW-UHFFFAOYSA-M
MW227.13 g/mol
LogP1.12
Rot. Bonds3

About 2,2,4,4,4-pentafluorobutane-1-sulfonate

2,2,4,4,4-pentafluorobutane-1-sulfonate (PubChem CID 58070654) has the molecular formula C4H4F5O3S- and a molecular weight of 227.13 g/mol. Its IUPAC name is 2,2,4,4,4-pentafluorobutane-1-sulfonate.

Molecular Properties

Compound Name2,2,4,4,4-pentafluorobutane-1-sulfonate
PubChem CID58070654
Molecular FormulaC4H4F5O3S-
Molecular Weight227.13 g/mol
Exact Mass226.98
IUPAC Name2,2,4,4,4-pentafluorobutane-1-sulfonate
SMILESO=S(=O)([O-])CC(F)(F)CC(F)(F)F
InChIInChI=1S/C4H5F5O3S/c5-3(6,1-4(7,8)9)2-13(10,11)12/h1-2H2,(H,10,11,12)/p-1
InChIKeyGPLAPTHXCOXFSW-UHFFFAOYSA-M
XLogP1.12
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.13
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,2,4,4,4-pentafluorobutane-1-sulfonate?
The IUPAC name of 2,2,4,4,4-pentafluorobutane-1-sulfonate (CID 58070654) is 2,2,4,4,4-pentafluorobutane-1-sulfonate.
What is the SMILES notation for 2,2,4,4,4-pentafluorobutane-1-sulfonate?
The canonical SMILES for 2,2,4,4,4-pentafluorobutane-1-sulfonate is O=S(=O)([O-])CC(F)(F)CC(F)(F)F.
What is the InChIKey of 2,2,4,4,4-pentafluorobutane-1-sulfonate?
The InChIKey is GPLAPTHXCOXFSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H5F5O3S/c5-3(6,1-4(7,8)9)2-13(10,11)12/h1-2H2,(H,10,11,12)/p-1.
What are the key properties of 2,2,4,4,4-pentafluorobutane-1-sulfonate?
2,2,4,4,4-pentafluorobutane-1-sulfonate has a molecular weight of 227.13 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,4-pentafluorobutane-1-sulfonate is sourced from PubChem (CID 58070654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).