ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate

C6H7F5O3S — CID 150042525

IUPACethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
SMILESC=COS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O3S/c1-2-14-15(12,13)4-3-5(7,8)6(9,10)11/h2H,1,3-4H2
InChIKeyDJOXYXLYROZUDB-UHFFFAOYSA-N
MW254.18 g/mol
LogP2.06
Rot. Bonds5

About ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate

ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate (PubChem CID 150042525) has the molecular formula C6H7F5O3S and a molecular weight of 254.18 g/mol. Its IUPAC name is ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate.

Molecular Properties

Compound Nameethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
PubChem CID150042525
Molecular FormulaC6H7F5O3S
Molecular Weight254.18 g/mol
Exact Mass254.00
IUPAC Nameethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate
SMILESC=COS(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C6H7F5O3S/c1-2-14-15(12,13)4-3-5(7,8)6(9,10)11/h2H,1,3-4H2
InChIKeyDJOXYXLYROZUDB-UHFFFAOYSA-N
XLogP2.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.18
LogP ≤ 52.06
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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Related Compounds

bis(ethenyl) but-2-ene-1,4-disulfonate
CID 173425356
[3-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102963
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)-2,2-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)propyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 21102964
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-prop-2-enylsulfonyldecane
CID 101027580
[3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfonyloxymethyl)-2-methylpropyl] 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecane-1-sulfonate
CID 87329692
1,1,1,2,2,5,5,6,6,9,9,10,10,10-tetradecafluorodecane
CID 607523
3,3,4,4,7,7,8,8,11,11,12,12,12-tridecafluorododecyl prop-2-enoate
CID 87121766
2-[methyl(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyl)amino]ethyl prop-2-enoate
CID 58855074
prop-2-enyl 11,11,11-trifluoroundecane-1-sulfonate
CID 175529510
2-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfonyloxy)propyl 3,3,4,4,5,5,6,6,6-nonafluorohexane-1-sulfonate
CID 21102766
ethenyl 2,2,3,3,3-pentafluoropropyl carbonate
CID 164944791
6-(3-chloropropylsulfonyl)-1,1,1,2,2-pentafluorohexane
CID 88547170

Frequently Asked Questions

What is the IUPAC name of ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
The IUPAC name of ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate (CID 150042525) is ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate.
What is the SMILES notation for ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
The canonical SMILES for ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate is C=COS(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
The InChIKey is DJOXYXLYROZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F5O3S/c1-2-14-15(12,13)4-3-5(7,8)6(9,10)11/h2H,1,3-4H2.
What are the key properties of ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate?
ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate has a molecular weight of 254.18 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3,3,4,4,4-pentafluorobutane-1-sulfonate is sourced from PubChem (CID 150042525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).