2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C9H9F5O5S — CID 121311778

IUPAC2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C=CCC1
InChIInChI=1S/C9H9F5O5S/c10-8(11,12)7(9(13,14)20(16,17)18)19-6(15)5-3-1-2-4-5/h1,3,5,7H,2,4H2,(H,16,17,18)
InChIKeyWKUHYIAMESSRMX-UHFFFAOYSA-N
MW324.22 g/mol
LogP1.91
Rot. Bonds4

About 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 121311778) has the molecular formula C9H9F5O5S and a molecular weight of 324.22 g/mol. Its IUPAC name is 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID121311778
Molecular FormulaC9H9F5O5S
Molecular Weight324.22 g/mol
Exact Mass324.01
IUPAC Name2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C=CCC1
InChIInChI=1S/C9H9F5O5S/c10-8(11,12)7(9(13,14)20(16,17)18)19-6(15)5-3-1-2-4-5/h1,3,5,7H,2,4H2,(H,16,17,18)
InChIKeyWKUHYIAMESSRMX-UHFFFAOYSA-N
XLogP1.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,3,3,3-pentafluoro-2-[2-(1-hydroxyethenyl)cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 88902024
1,1,3,3,3-pentafluoro-2-(5-oxopyrrolidine-2-carbonyl)oxypropane-1-sulfonic acid
CID 146605607
2-(2-cyclopentyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091887
2-(2-cyclohexyloxyacetyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091907
1,1,3,3,3-pentafluoro-2-(5-hydroxy-3-methylbicyclo[2.2.1]heptane-2-carbonyl)oxypropane-1-sulfonic acid
CID 89072490
2-cyclohexyloxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 87208246
2-(cyclopent-2-ene-1-carbonyloxy)ethanesulfonic acid
CID 121308555
1,1,3,3,3-pentafluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxypropane-1-sulfonic acid
CID 170444310
2-[4-[2-(dimethylamino)propanoyloxy]-4-methylcyclohexanecarbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 126658465
1,1,3,3,3-pentafluoro-2-[2-[(4-iodophenyl)carbamoyl]cyclohexanecarbonyl]oxypropane-1-sulfonic acid
CID 164728242
1,1,3,3,3-pentafluoro-2-(phenylcarbamoyloxy)propane-1-sulfonic acid
CID 129070483
2-(16-tert-butyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 176635040

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 121311778) is 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)C1C=CCC1.
What is the InChIKey of 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is WKUHYIAMESSRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F5O5S/c10-8(11,12)7(9(13,14)20(16,17)18)19-6(15)5-3-1-2-4-5/h1,3,5,7H,2,4H2,(H,16,17,18).
What are the key properties of 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 324.22 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopent-2-ene-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 121311778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).