1-butylpyridin-1-ium;trifluoromethanesulfonate

C10H14F3NO3S — CID 2734248

IUPAC1-butylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H14N.CHF3O3S/c1-2-3-7-10-8-5-4-6-9-10;2-1(3,4)8(5,6)7/h4-6,8-9H,2-3,7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBEFWDPZVLOCGRP-UHFFFAOYSA-M
MW285.29 g/mol
LogP1.83
Rot. Bonds3

About 1-butylpyridin-1-ium;trifluoromethanesulfonate

1-butylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 2734248) has the molecular formula C10H14F3NO3S and a molecular weight of 285.29 g/mol. Its IUPAC name is 1-butylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-butylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID2734248
Molecular FormulaC10H14F3NO3S
Molecular Weight285.29 g/mol
Exact Mass285.06
IUPAC Name1-butylpyridin-1-ium;trifluoromethanesulfonate
SMILESCCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C9H14N.CHF3O3S/c1-2-3-7-10-8-5-4-6-9-10;2-1(3,4)8(5,6)7/h4-6,8-9H,2-3,7H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKeyBEFWDPZVLOCGRP-UHFFFAOYSA-M
XLogP1.83
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-butylpyridin-1-ium;trifluoromethanesulfonate (CID 2734248) is 1-butylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-butylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-butylpyridin-1-ium;trifluoromethanesulfonate is CCCC[n+]1ccccc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-butylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is BEFWDPZVLOCGRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H14N.CHF3O3S/c1-2-3-7-10-8-5-4-6-9-10;2-1(3,4)8(5,6)7/h4-6,8-9H,2-3,7H2,1H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-butylpyridin-1-ium;trifluoromethanesulfonate?
1-butylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 285.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 2734248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).