2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate

C8H16F3NO5S2 — CID 118518224

IUPAC2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate
SMILESCCCCS(=O)(=O)N(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H16F3NO5S2/c1-3-4-7-18(13,14)12(2)5-6-17-19(15,16)8(9,10)11/h3-7H2,1-2H3
InChIKeyHKULLCZTEYIWLR-UHFFFAOYSA-N
MW327.35 g/mol
LogP0.91
Rot. Bonds8

About 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate

2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate (PubChem CID 118518224) has the molecular formula C8H16F3NO5S2 and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate.

Molecular Properties

Compound Name2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate
PubChem CID118518224
Molecular FormulaC8H16F3NO5S2
Molecular Weight327.35 g/mol
Exact Mass327.04
IUPAC Name2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate
SMILESCCCCS(=O)(=O)N(C)CCOS(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H16F3NO5S2/c1-3-4-7-18(13,14)12(2)5-6-17-19(15,16)8(9,10)11/h3-7H2,1-2H3
InChIKeyHKULLCZTEYIWLR-UHFFFAOYSA-N
XLogP0.91
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 50.91
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate?
The IUPAC name of 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate (CID 118518224) is 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate.
What is the SMILES notation for 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate?
The canonical SMILES for 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate is CCCCS(=O)(=O)N(C)CCOS(=O)(=O)C(F)(F)F.
What is the InChIKey of 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate?
The InChIKey is HKULLCZTEYIWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3NO5S2/c1-3-4-7-18(13,14)12(2)5-6-17-19(15,16)8(9,10)11/h3-7H2,1-2H3.
What are the key properties of 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate?
2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate has a molecular weight of 327.35 g/mol, XLogP of 0.91, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylsulfonyl(methyl)amino]ethyl trifluoromethanesulfonate is sourced from PubChem (CID 118518224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).