[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide

C17H22F3NO6S3 — CID 140753389

IUPAC[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC(C)(C)C(C(=O)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)[S+]1CCCC1
InChIInChI=1S/C17H22F3NO6S3/c1-16(2,3)15(28-10-4-5-11-28)14(22)12-6-8-13(9-7-12)27-30(25,26)21-29(23,24)17(18,19)20/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyXCMIHLMKBVTUFW-UHFFFAOYSA-N
MW489.56 g/mol
LogP3.54
Rot. Bonds7

About [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide

[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide (PubChem CID 140753389) has the molecular formula C17H22F3NO6S3 and a molecular weight of 489.56 g/mol. Its IUPAC name is [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide.

Molecular Properties

Compound Name[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
PubChem CID140753389
Molecular FormulaC17H22F3NO6S3
Molecular Weight489.56 g/mol
Exact Mass489.06
IUPAC Name[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
SMILESCC(C)(C)C(C(=O)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)[S+]1CCCC1
InChIInChI=1S/C17H22F3NO6S3/c1-16(2,3)15(28-10-4-5-11-28)14(22)12-6-8-13(9-7-12)27-30(25,26)21-29(23,24)17(18,19)20/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyXCMIHLMKBVTUFW-UHFFFAOYSA-N
XLogP3.54
TPSA108.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.56
LogP ≤ 53.54
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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Related Compounds

[4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753383
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 140753259
1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
CID 140692105
1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140692068
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822
(3-diphenylsulfoniophenoxy)sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753296
N,N-dimethylmethanamine;4-(trifluoromethylsulfonyloxy)benzoic acid
CID 173103797
[4-(1,4-oxathian-4-ium-4-yl)naphthalen-1-yl]oxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753354
3-methyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140741743
1-(4-cyclohexylphenyl)-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one;difluoro-(2,4,6-tricyclohexylphenoxy)sulfonylmethanesulfonate;[(E)-1-[4-[3-[4-[(Z)-N-propylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylideneamino] propane-1-sulfonate;2,4,6-tricyclohexylbenzenesulfonate;tris(4-fluorophenyl)sulfanium
CID 172973445
[2-(4-butan-2-ylphenoxy)sulfonyl-1,1,2,2-tetrafluoroethyl]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 58031038
2-[5-(2-methoxyethoxy)-4-(thian-1-ium-1-yl)naphthalen-1-yl]oxyethoxysulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753282

Frequently Asked Questions

What is the IUPAC name of [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
The IUPAC name of [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide (CID 140753389) is [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide.
What is the SMILES notation for [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
The canonical SMILES for [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide is CC(C)(C)C(C(=O)c1ccc(OS(=O)(=O)[N-]S(=O)(=O)C(F)(F)F)cc1)[S+]1CCCC1.
What is the InChIKey of [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
The InChIKey is XCMIHLMKBVTUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO6S3/c1-16(2,3)15(28-10-4-5-11-28)14(22)12-6-8-13(9-7-12)27-30(25,26)21-29(23,24)17(18,19)20/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide?
[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide has a molecular weight of 489.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide is sourced from PubChem (CID 140753389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).