butyl 4-(trifluoromethylsulfonyloxyamino)butanoate

C9H16F3NO5S — CID 118203249

IUPACbutyl 4-(trifluoromethylsulfonyloxyamino)butanoate
SMILESCCCCOC(=O)CCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-2-3-7-17-8(14)5-4-6-13-18-19(15,16)9(10,11)12/h13H,2-7H2,1H3
InChIKeyLOVDXKHZDVBDTH-UHFFFAOYSA-N
MW307.29 g/mol
LogP1.48
Rot. Bonds9

About butyl 4-(trifluoromethylsulfonyloxyamino)butanoate

butyl 4-(trifluoromethylsulfonyloxyamino)butanoate (PubChem CID 118203249) has the molecular formula C9H16F3NO5S and a molecular weight of 307.29 g/mol. Its IUPAC name is butyl 4-(trifluoromethylsulfonyloxyamino)butanoate.

Molecular Properties

Compound Namebutyl 4-(trifluoromethylsulfonyloxyamino)butanoate
PubChem CID118203249
Molecular FormulaC9H16F3NO5S
Molecular Weight307.29 g/mol
Exact Mass307.07
IUPAC Namebutyl 4-(trifluoromethylsulfonyloxyamino)butanoate
SMILESCCCCOC(=O)CCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO5S/c1-2-3-7-17-8(14)5-4-6-13-18-19(15,16)9(10,11)12/h13H,2-7H2,1H3
InChIKeyLOVDXKHZDVBDTH-UHFFFAOYSA-N
XLogP1.48
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 51.48
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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Related Compounds

4-Trifluoromethanesulfonylamino-butyric acid methyl ester
CID 86601182
Butyl 5-(trifluoromethylsulfonyloxyamino)pentanoate
CID 118203235
Ethyl 4-(difluoromethylsulfonylamino)butanoate
CID 62732940
Ethyl 4-(trifluoromethylsulfonylamino)butanoate
CID 64580117
Ethyl 4-(4,4,4-trifluorobutylsulfonylamino)butanoate
CID 82902090

Frequently Asked Questions

What is the IUPAC name of butyl 4-(trifluoromethylsulfonyloxyamino)butanoate?
The IUPAC name of butyl 4-(trifluoromethylsulfonyloxyamino)butanoate (CID 118203249) is butyl 4-(trifluoromethylsulfonyloxyamino)butanoate.
What is the SMILES notation for butyl 4-(trifluoromethylsulfonyloxyamino)butanoate?
The canonical SMILES for butyl 4-(trifluoromethylsulfonyloxyamino)butanoate is CCCCOC(=O)CCCNOS(=O)(=O)C(F)(F)F.
What is the InChIKey of butyl 4-(trifluoromethylsulfonyloxyamino)butanoate?
The InChIKey is LOVDXKHZDVBDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO5S/c1-2-3-7-17-8(14)5-4-6-13-18-19(15,16)9(10,11)12/h13H,2-7H2,1H3.
What are the key properties of butyl 4-(trifluoromethylsulfonyloxyamino)butanoate?
butyl 4-(trifluoromethylsulfonyloxyamino)butanoate has a molecular weight of 307.29 g/mol, XLogP of 1.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(trifluoromethylsulfonyloxyamino)butanoate is sourced from PubChem (CID 118203249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).