(but-3-enylamino) trifluoromethanesulfonate

C5H8F3NO3S — CID 90071597

IUPAC(but-3-enylamino) trifluoromethanesulfonate
SMILESC=CCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c1-2-3-4-9-12-13(10,11)5(6,7)8/h2,9H,1,3-4H2
InChIKeyDKICYVXSVMKYBV-UHFFFAOYSA-N
MW219.18 g/mol
LogP0.93
Rot. Bonds5

About (but-3-enylamino) trifluoromethanesulfonate

(but-3-enylamino) trifluoromethanesulfonate (PubChem CID 90071597) has the molecular formula C5H8F3NO3S and a molecular weight of 219.18 g/mol. Its IUPAC name is (but-3-enylamino) trifluoromethanesulfonate.

Molecular Properties

Compound Name(but-3-enylamino) trifluoromethanesulfonate
PubChem CID90071597
Molecular FormulaC5H8F3NO3S
Molecular Weight219.18 g/mol
Exact Mass219.02
IUPAC Name(but-3-enylamino) trifluoromethanesulfonate
SMILESC=CCCNOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C5H8F3NO3S/c1-2-3-4-9-12-13(10,11)5(6,7)8/h2,9H,1,3-4H2
InChIKeyDKICYVXSVMKYBV-UHFFFAOYSA-N
XLogP0.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (but-3-enylamino) trifluoromethanesulfonate?
The IUPAC name of (but-3-enylamino) trifluoromethanesulfonate (CID 90071597) is (but-3-enylamino) trifluoromethanesulfonate.
What is the SMILES notation for (but-3-enylamino) trifluoromethanesulfonate?
The canonical SMILES for (but-3-enylamino) trifluoromethanesulfonate is C=CCCNOS(=O)(=O)C(F)(F)F.
What is the InChIKey of (but-3-enylamino) trifluoromethanesulfonate?
The InChIKey is DKICYVXSVMKYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8F3NO3S/c1-2-3-4-9-12-13(10,11)5(6,7)8/h2,9H,1,3-4H2.
What are the key properties of (but-3-enylamino) trifluoromethanesulfonate?
(but-3-enylamino) trifluoromethanesulfonate has a molecular weight of 219.18 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (but-3-enylamino) trifluoromethanesulfonate is sourced from PubChem (CID 90071597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).