prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C7H5F9O3S — CID 87663445

IUPACprop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O3S/c1-2-3-19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H,1,3H2
InChIKeyWVBBMJJDRDHTBY-UHFFFAOYSA-N
MW340.16 g/mol
LogP2.94
Rot. Bonds6

About prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87663445) has the molecular formula C7H5F9O3S and a molecular weight of 340.16 g/mol. Its IUPAC name is prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameprop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87663445
Molecular FormulaC7H5F9O3S
Molecular Weight340.16 g/mol
Exact Mass339.98
IUPAC Nameprop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESC=CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H5F9O3S/c1-2-3-19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H,1,3H2
InChIKeyWVBBMJJDRDHTBY-UHFFFAOYSA-N
XLogP2.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.16
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87663445) is prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is C=CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is WVBBMJJDRDHTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F9O3S/c1-2-3-19-20(17,18)7(15,16)5(10,11)4(8,9)6(12,13)14/h2H,1,3H2.
What are the key properties of prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 340.16 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87663445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).