[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate

C17H23F3NO7S3+ — CID 140753259

IUPAC[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
SMILESCC(C)(C)C(C(=O)c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)[S+]1CCOCC1
InChIInChI=1S/C17H23F3NO7S3/c1-16(2,3)15(29-10-8-27-9-11-29)14(22)12-4-6-13(7-5-12)28-31(25,26)21-30(23,24)17(18,19)20/h4-7,15,21H,8-11H2,1-3H3/q+1
InChIKeyBLGUORRNYMHRPY-UHFFFAOYSA-N
MW506.57 g/mol
LogP2.00
Rot. Bonds7

About [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate

[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate (PubChem CID 140753259) has the molecular formula C17H23F3NO7S3+ and a molecular weight of 506.57 g/mol. Its IUPAC name is [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate.

Molecular Properties

Compound Name[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
PubChem CID140753259
Molecular FormulaC17H23F3NO7S3+
Molecular Weight506.57 g/mol
Exact Mass506.06
IUPAC Name[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate
SMILESCC(C)(C)C(C(=O)c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)[S+]1CCOCC1
InChIInChI=1S/C17H23F3NO7S3/c1-16(2,3)15(29-10-8-27-9-11-29)14(22)12-4-6-13(7-5-12)28-31(25,26)21-30(23,24)17(18,19)20/h4-7,15,21H,8-11H2,1-3H3/q+1
InChIKeyBLGUORRNYMHRPY-UHFFFAOYSA-N
XLogP2.00
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,3-dimethyl-2-(thiolan-1-ium-1-yl)butanoyl]phenoxy]sulfonyl-(trifluoromethylsulfonyl)azanide
CID 140753389
3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-(4-phenylsulfanylphenyl)butan-1-one
CID 140741740
1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 140692068
1-(4-iodo-2-methylphenyl)-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
CID 171722815
[4-(oxiran-2-yl)phenyl] N-(trifluoromethylsulfonyl)sulfamate
CID 167078246
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-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(thiolan-1-ium-1-yl)butan-1-one
CID 140692105
2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one
CID 140692067
methyl-phenyl-[4-(trifluoromethylsulfonylsulfamoyloxy)phenyl]sulfanium
CID 140753311
4,4-dimethyl-3-(1,4-oxathian-4-ium-4-yl)pentan-2-one
CID 140741719
methyl 4-[1,1,2,2,3,3-hexafluoro-3-(trifluoromethylsulfonylsulfamoyl)propyl]sulfonyloxybenzoate
CID 88543033
[4-[1,2-bis(4-chlorophenyl)-2-oxoethyl]phenyl] trifluoromethanesulfonate
CID 11363822

Frequently Asked Questions

What is the IUPAC name of [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate?
The IUPAC name of [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate (CID 140753259) is [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate.
What is the SMILES notation for [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate?
The canonical SMILES for [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate is CC(C)(C)C(C(=O)c1ccc(OS(=O)(=O)NS(=O)(=O)C(F)(F)F)cc1)[S+]1CCOCC1.
What is the InChIKey of [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate?
The InChIKey is BLGUORRNYMHRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3NO7S3/c1-16(2,3)15(29-10-8-27-9-11-29)14(22)12-4-6-13(7-5-12)28-31(25,26)21-30(23,24)17(18,19)20/h4-7,15,21H,8-11H2,1-3H3/q+1.
What are the key properties of [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate?
[4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate has a molecular weight of 506.57 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]phenyl] N-(trifluoromethylsulfonyl)sulfamate is sourced from PubChem (CID 140753259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).