3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate

C10H18F3NO6S2 — CID 59503080

IUPAC3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO6S2/c1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyHFMGURJLIMXGSO-UHFFFAOYSA-N
MW369.38 g/mol
LogP1.12
Rot. Bonds8

About 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate

3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate (PubChem CID 59503080) has the molecular formula C10H18F3NO6S2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate
PubChem CID59503080
Molecular FormulaC10H18F3NO6S2
Molecular Weight369.38 g/mol
Exact Mass369.05
IUPAC Name3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO6S2/c1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h14H,4-7H2,1-3H3
InChIKeyHFMGURJLIMXGSO-UHFFFAOYSA-N
XLogP1.12
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 51.12
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 2,2-dimethylbutanoate?
The IUPAC name of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate (CID 59503080) is 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate.
What is the SMILES notation for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate?
The canonical SMILES for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate?
The InChIKey is HFMGURJLIMXGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO6S2/c1-4-9(2,3)8(15)20-6-5-7-21(16,17)14-22(18,19)10(11,12)13/h14H,4-7H2,1-3H3.
What are the key properties of 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate?
3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate has a molecular weight of 369.38 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonylsulfamoyl)propyl 2,2-dimethylbutanoate is sourced from PubChem (CID 59503080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).