[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide

C15H18F3NO6S3 — CID 140753383

IUPAC[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC(C)(C(=O)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)[S+]1CCCC1
InChIInChI=1S/C15H18F3NO6S3/c1-14(2,26-9-3-4-10-26)13(20)11-5-7-12(8-6-11)25-28(23,24)19-27(21,22)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPYAHZFPAFNGILJ-UHFFFAOYSA-N
MW461.51 g/mol
LogP2.91
Rot. Bonds7

About [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753383) has the molecular formula C15H18F3NO6S3 and a molecular weight of 461.51 g/mol. Its IUPAC name is [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753383
Molecular FormulaC15H18F3NO6S3
Molecular Weight461.51 g/mol
Exact Mass461.02
IUPAC Name[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC(C)(C(=O)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)[S+]1CCCC1
InChIInChI=1S/C15H18F3NO6S3/c1-14(2,26-9-3-4-10-26)13(20)11-5-7-12(8-6-11)25-28(23,24)19-27(21,22)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPYAHZFPAFNGILJ-UHFFFAOYSA-N
XLogP2.91
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753383) is [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide is CC(C)(C(=O)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)[S+]1CCCC1.
What is the InChIKey of [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is PYAHZFPAFNGILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO6S3/c1-14(2,26-9-3-4-10-26)13(20)11-5-7-12(8-6-11)25-28(23,24)19-27(21,22)15(16,17)18/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 461.51 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).