1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one

C24H28F2O7S2 — CID 87658063

IUPAC1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
SMILESO=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1CCC[S+]1CCc1ccccc1
InChIInChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h6-8H,1-5H2,(H,17,18,19);1-3,5-6H,4,7-10H2/q;+1/p-1
InChIKeyLJKXHMXFKDTDBD-UHFFFAOYSA-M
MW530.61 g/mol
LogP2.98
Rot. Bonds6

About 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one

1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one (PubChem CID 87658063) has the molecular formula C24H28F2O7S2 and a molecular weight of 530.61 g/mol. Its IUPAC name is 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one.

Molecular Properties

Compound Name1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
PubChem CID87658063
Molecular FormulaC24H28F2O7S2
Molecular Weight530.61 g/mol
Exact Mass530.12
IUPAC Name1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one
SMILESO=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1CCC[S+]1CCc1ccccc1
InChIInChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h6-8H,1-5H2,(H,17,18,19);1-3,5-6H,4,7-10H2/q;+1/p-1
InChIKeyLJKXHMXFKDTDBD-UHFFFAOYSA-M
XLogP2.98
TPSA117.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
The IUPAC name of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one (CID 87658063) is 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one.
What is the SMILES notation for 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
The canonical SMILES for 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one is O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1CCC[S+]1CCc1ccccc1.
What is the InChIKey of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
The InChIKey is LJKXHMXFKDTDBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14F2O6S.C12H15OS/c13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;13-12-7-4-9-14(12)10-8-11-5-2-1-3-6-11/h6-8H,1-5H2,(H,17,18,19);1-3,5-6H,4,7-10H2/q;+1/p-1.
What are the key properties of 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one?
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one has a molecular weight of 530.61 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1-(2-phenylethyl)thiolan-1-ium-2-one is sourced from PubChem (CID 87658063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).