ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C6H3F9O3S — CID 4149914

IUPACethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2
InChIKeySZQVETPSXXBSDR-UHFFFAOYSA-N
MW326.14 g/mol
LogP2.90
Rot. Bonds5

About ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 4149914) has the molecular formula C6H3F9O3S and a molecular weight of 326.14 g/mol. Its IUPAC name is ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID4149914
Molecular FormulaC6H3F9O3S
Molecular Weight326.14 g/mol
Exact Mass325.97
IUPAC Nameethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H3F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2
InChIKeySZQVETPSXXBSDR-UHFFFAOYSA-N
XLogP2.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 4149914) is ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is SZQVETPSXXBSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3F9O3S/c1-2-18-19(16,17)6(14,15)4(9,10)3(7,8)5(11,12)13/h2H,1H2.
What are the key properties of ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 326.14 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 4149914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).