trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate

C10H13F3NO5S2+ — CID 87059951

IUPACtrifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate
SMILESO=S(=O)(CCCC[n+]1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3NO5S2/c11-10(12,13)21(17,18)19-20(15,16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-9H2/q+1
InChIKeyUPVQEGSQXCPNIT-UHFFFAOYSA-N
MW348.34 g/mol
LogP0.95
Rot. Bonds7

About trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate

trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate (PubChem CID 87059951) has the molecular formula C10H13F3NO5S2+ and a molecular weight of 348.34 g/mol. Its IUPAC name is trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate.

Molecular Properties

Compound Nametrifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate
PubChem CID87059951
Molecular FormulaC10H13F3NO5S2+
Molecular Weight348.34 g/mol
Exact Mass348.02
IUPAC Nametrifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate
SMILESO=S(=O)(CCCC[n+]1ccccc1)OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C10H13F3NO5S2/c11-10(12,13)21(17,18)19-20(15,16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-9H2/q+1
InChIKeyUPVQEGSQXCPNIT-UHFFFAOYSA-N
XLogP0.95
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-1-ium-1-ylpropane-1-sulfonic acid;trifluoromethanesulfonic acid
CID 71510468
1-butylpyridin-1-ium;trifluoromethanesulfonamide
CID 67352903
1-octadecylpyridin-1-ium;sulfuric acid
CID 67927856
bis(1-dodecylpyridin-1-ium);sulfonato sulfate
CID 67854574
trifluoromethylsulfonyl 4-(3-butyl-2H-imidazol-1-yl)butane-1-sulfonate
CID 87059952
2-pyridin-1-ium-1-ylethanesulfonyl chloride chloride
CID 12508467
methanesulfonate;3-pyridin-1-ium-1-ylpropane-1-sulfonic acid
CID 87060052
bis(bis(trifluoromethylsulfonyl)azanide);tripropyl(5-pyridin-1-ium-1-ylpentyl)phosphanium
CID 162021253
5-pyridin-1-ium-1-ylpentan-1-amine
CID 23422842
trifluoromethylsulfonyl 3-(3-ethyl-2H-imidazol-1-yl)propane-1-sulfonate
CID 87060004
bis(trifluoromethyl)azanide;3-pyridin-1-ium-1-ylpropan-1-ol;bis(sulfur dioxide)
CID 159750689
10-pyridin-1-ium-1-yldecan-1-ol;sulfate;sulfite
CID 21146196

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate?
The IUPAC name of trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate (CID 87059951) is trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate.
What is the SMILES notation for trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate?
The canonical SMILES for trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate is O=S(=O)(CCCC[n+]1ccccc1)OS(=O)(=O)C(F)(F)F.
What is the InChIKey of trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate?
The InChIKey is UPVQEGSQXCPNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3NO5S2/c11-10(12,13)21(17,18)19-20(15,16)9-5-4-8-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-9H2/q+1.
What are the key properties of trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate?
trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate has a molecular weight of 348.34 g/mol, XLogP of 0.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl 4-pyridin-1-ium-1-ylbutane-1-sulfonate is sourced from PubChem (CID 87059951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).