2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate

C8H9F3N2O3S — CID 146168119

IUPAC2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate
SMILESC#CCCC1(CCOS(=O)(=O)C(F)(F)F)N=N1
InChIInChI=1S/C8H9F3N2O3S/c1-2-3-4-7(12-13-7)5-6-16-17(14,15)8(9,10)11/h1H,3-6H2
InChIKeySSQCXAAQHDCAGG-UHFFFAOYSA-N
MW270.23 g/mol
LogP1.82
Rot. Bonds6

About 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate

2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate (PubChem CID 146168119) has the molecular formula C8H9F3N2O3S and a molecular weight of 270.23 g/mol. Its IUPAC name is 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate
PubChem CID146168119
Molecular FormulaC8H9F3N2O3S
Molecular Weight270.23 g/mol
Exact Mass270.03
IUPAC Name2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate
SMILESC#CCCC1(CCOS(=O)(=O)C(F)(F)F)N=N1
InChIInChI=1S/C8H9F3N2O3S/c1-2-3-4-7(12-13-7)5-6-16-17(14,15)8(9,10)11/h1H,3-6H2
InChIKeySSQCXAAQHDCAGG-UHFFFAOYSA-N
XLogP1.82
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-but-3-ynyldiazirin-3-yl)ethanesulfonate
CID 175230560
3-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy-dimethyl-λ4-sulfanyl]propyl carbamate;ethane;1-methylpyrrolidine
CID 178035165
1-(3-but-3-ynyldiazirin-3-yl)-4-methylpentan-3-one
CID 162696946
3-but-3-ynyl-3-(2-iodoethyl)diazirine
CID 118987359
4-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-1,1-difluoroethoxy]benzoic acid
CID 166430454
3-(trifluoromethoxy)propyl trifluoromethanesulfonate
CID 75406356
(4-bromo-3,3,4,4-tetrafluorobutyl) trifluoromethanesulfonate
CID 98463151
3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
CID 138805624
(3-methoxy-3-methylbutyl) trifluoromethanesulfonate
CID 106669365
prop-2-ynyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 87128632
3-aminopropyl trifluoromethanesulfonate
CID 129180621
1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 154787644

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate?
The IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate (CID 146168119) is 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate is C#CCCC1(CCOS(=O)(=O)C(F)(F)F)N=N1.
What is the InChIKey of 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate?
The InChIKey is SSQCXAAQHDCAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O3S/c1-2-3-4-7(12-13-7)5-6-16-17(14,15)8(9,10)11/h1H,3-6H2.
What are the key properties of 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate?
2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate has a molecular weight of 270.23 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-ynyldiazirin-3-yl)ethyl trifluoromethanesulfonate is sourced from PubChem (CID 146168119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).