2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C22H27F5O6S2 — CID 87124024

IUPAC2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C12H15OS.C10H13F5O5S/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-3,6-7H,4-5,8-10H2;6,8H,1-5H2,(H,17,18,19)/q+1;/p-1
InChIKeyNSKBEWBPRVYYHM-UHFFFAOYSA-M
MW546.58 g/mol
LogP4.46
Rot. Bonds7

About 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 87124024) 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-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID87124024
Molecular FormulaC22H27F5O6S2
Molecular Weight546.58 g/mol
Exact Mass546.12
IUPAC Name2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C12H15OS.C10H13F5O5S/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-3,6-7H,4-5,8-10H2;6,8H,1-5H2,(H,17,18,19)/q+1;/p-1
InChIKeyNSKBEWBPRVYYHM-UHFFFAOYSA-M
XLogP4.46
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 ≤ 54.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 87124024) is 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is NSKBEWBPRVYYHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15OS.C10H13F5O5S/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;11-9(12,13)8(10(14,15)21(17,18)19)20-7(16)6-4-2-1-3-5-6/h1-3,6-7H,4-5,8-10H2;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-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
2-(cyclohexanecarbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 546.58 g/mol, XLogP of 4.46, 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-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 87124024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).