2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one

C22H27F5O6S2 — CID 87124026

IUPAC2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C1CCC[S+]1CCc1ccccc1
InChIInChI=1S/C12H15OS.C10H13F5O5S/c13-12-7-4-9-14(12)10-8-11-5-2-1-3-6-11;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-3,5-6H,4,7-10H2;6,8H,1-5H2,(H,17,18,19)/q+1;/p-1
InChIKeyPNEHMBREBXIJNP-UHFFFAOYSA-M
MW546.58 g/mol
LogP4.35
Rot. Bonds7

About 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one

2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one (PubChem CID 87124026) has the molecular formula C22H27F5O6S2 and a molecular weight of 546.58 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one.

Molecular Properties

Compound Name2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
PubChem CID87124026
Molecular FormulaC22H27F5O6S2
Molecular Weight546.58 g/mol
Exact Mass546.12
IUPAC Name2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
SMILESO=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C1CCC[S+]1CCc1ccccc1
InChIInChI=1S/C12H15OS.C10H13F5O5S/c13-12-7-4-9-14(12)10-8-11-5-2-1-3-6-11;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-3,5-6H,4,7-10H2;6,8H,1-5H2,(H,17,18,19)/q+1;/p-1
InChIKeyPNEHMBREBXIJNP-UHFFFAOYSA-M
XLogP4.35
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
The IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one (CID 87124026) is 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one is O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.O=C1CCC[S+]1CCc1ccccc1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
The InChIKey is PNEHMBREBXIJNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15OS.C10H13F5O5S/c13-12-7-4-9-14(12)10-8-11-5-2-1-3-6-11;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-3,5-6H,4,7-10H2;6,8H,1-5H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one has a molecular weight of 546.58 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one is sourced from PubChem (CID 87124026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).