3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride

C4H4ClF5O2S — CID 55279085

IUPAC3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H4ClF5O2S/c5-13(11,12)2-1-3(6,7)4(8,9)10/h1-2H2
InChIKeyZQJVCLVKSCZXQB-UHFFFAOYSA-N
MW246.58 g/mol
LogP2.14
Rot. Bonds3

About 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride

3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride (PubChem CID 55279085) has the molecular formula C4H4ClF5O2S and a molecular weight of 246.58 g/mol. Its IUPAC name is 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride.

Molecular Properties

Compound Name3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride
PubChem CID55279085
Molecular FormulaC4H4ClF5O2S
Molecular Weight246.58 g/mol
Exact Mass245.95
IUPAC Name3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride
SMILESO=S(=O)(Cl)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C4H4ClF5O2S/c5-13(11,12)2-1-3(6,7)4(8,9)10/h1-2H2
InChIKeyZQJVCLVKSCZXQB-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.58
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride?
The IUPAC name of 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride (CID 55279085) is 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride.
What is the SMILES notation for 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride?
The canonical SMILES for 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride is O=S(=O)(Cl)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride?
The InChIKey is ZQJVCLVKSCZXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClF5O2S/c5-13(11,12)2-1-3(6,7)4(8,9)10/h1-2H2.
What are the key properties of 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride?
3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride has a molecular weight of 246.58 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,4-pentafluorobutane-1-sulfonyl chloride is sourced from PubChem (CID 55279085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).