butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate

C10H18F3NO5S — CID 118203235

IUPACbutyl 5-(trifluoromethylsulfonyloxyamino)pentanoate
SMILESCCCCOC(=O)CCCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO5S/c1-2-3-8-18-9(15)6-4-5-7-14-19-20(16,17)10(11,12)13/h14H,2-8H2,1H3
InChIKeyQHDKBWVBFICALM-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.87
Rot. Bonds10

About butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate

butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate (PubChem CID 118203235) has the molecular formula C10H18F3NO5S and a molecular weight of 321.32 g/mol. Its IUPAC name is butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate.

Molecular Properties

Compound Namebutyl 5-(trifluoromethylsulfonyloxyamino)pentanoate
PubChem CID118203235
Molecular FormulaC10H18F3NO5S
Molecular Weight321.32 g/mol
Exact Mass321.09
IUPAC Namebutyl 5-(trifluoromethylsulfonyloxyamino)pentanoate
SMILESCCCCOC(=O)CCCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H18F3NO5S/c1-2-3-8-18-9(15)6-4-5-7-14-19-20(16,17)10(11,12)13/h14H,2-8H2,1H3
InChIKeyQHDKBWVBFICALM-UHFFFAOYSA-N
XLogP1.87
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate?
The IUPAC name of butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate (CID 118203235) is butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate.
What is the SMILES notation for butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate?
The canonical SMILES for butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate is CCCCOC(=O)CCCCNOS(=O)(=O)C(F)(F)F.
What is the InChIKey of butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate?
The InChIKey is QHDKBWVBFICALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO5S/c1-2-3-8-18-9(15)6-4-5-7-14-19-20(16,17)10(11,12)13/h14H,2-8H2,1H3.
What are the key properties of butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate?
butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate has a molecular weight of 321.32 g/mol, XLogP of 1.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate is sourced from PubChem (CID 118203235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).