2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

C21H28F2O6S2 — CID 87851695

IUPAC2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H15OS.C9H14F2O5S/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7/h1-3,6-7H,4-5,8-10H2;7H,1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeySASOOHOTGIXNQU-UHFFFAOYSA-M
MW478.58 g/mol
LogP3.53
Rot. Bonds7

About 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone

2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (PubChem CID 87851695) has the molecular formula C21H28F2O6S2 and a molecular weight of 478.58 g/mol. Its IUPAC name is 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
PubChem CID87851695
Molecular FormulaC21H28F2O6S2
Molecular Weight478.58 g/mol
Exact Mass478.13
IUPAC Name2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone
SMILESO=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C12H15OS.C9H14F2O5S/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7/h1-3,6-7H,4-5,8-10H2;7H,1-6H2,(H,13,14,15)/q+1;/p-1
InChIKeySASOOHOTGIXNQU-UHFFFAOYSA-M
XLogP3.53
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 53.53
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-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The IUPAC name of 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone (CID 87851695) is 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone.
What is the SMILES notation for 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The canonical SMILES for 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is O=C(C[S+]1CCCC1)c1ccccc1.O=C(OCC1CCCCC1)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
The InChIKey is SASOOHOTGIXNQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15OS.C9H14F2O5S/c13-12(10-14-8-4-5-9-14)11-6-2-1-3-7-11;10-9(11,17(13,14)15)8(12)16-6-7-4-2-1-3-5-7/h1-3,6-7H,4-5,8-10H2;7H,1-6H2,(H,13,14,15)/q+1;/p-1.
What are the key properties of 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone?
2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone has a molecular weight of 478.58 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;1-phenyl-2-(thiolan-1-ium-1-yl)ethanone is sourced from PubChem (CID 87851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).