3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate

C16H30F3NO6S2 — CID 122683807

IUPAC3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H30F3NO6S2/c1-13(2,3)11-15(7,14(4,5)6)12(21)26-9-8-10-27(22,23)20-28(24,25)16(17,18)19/h20H,8-11H2,1-7H3
InChIKeyCNCQGTBGYAUKBS-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.18
Rot. Bonds8

About 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate

3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 122683807) has the molecular formula C16H30F3NO6S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID122683807
Molecular FormulaC16H30F3NO6S2
Molecular Weight453.55 g/mol
Exact Mass453.15
IUPAC Name3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H30F3NO6S2/c1-13(2,3)11-15(7,14(4,5)6)12(21)26-9-8-10-27(22,23)20-28(24,25)16(17,18)19/h20H,8-11H2,1-7H3
InChIKeyCNCQGTBGYAUKBS-UHFFFAOYSA-N
XLogP3.18
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 122683807) is 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is CNCQGTBGYAUKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO6S2/c1-13(2,3)11-15(7,14(4,5)6)12(21)26-9-8-10-27(22,23)20-28(24,25)16(17,18)19/h20H,8-11H2,1-7H3.
What are the key properties of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 453.55 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 122683807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).