dibutylsulfanium;trifluoromethanesulfonate

C9H19F3O3S2 — CID 19356758

IUPACdibutylsulfanium;trifluoromethanesulfonate
SMILESCCCC[SH+]CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18S.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)
InChIKeyNBMDOXXTSOOBQV-UHFFFAOYSA-N
MW296.38 g/mol
LogP2.45
Rot. Bonds6

About dibutylsulfanium;trifluoromethanesulfonate

dibutylsulfanium;trifluoromethanesulfonate (PubChem CID 19356758) has the molecular formula C9H19F3O3S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is dibutylsulfanium;trifluoromethanesulfonate.

Molecular Properties

Compound Namedibutylsulfanium;trifluoromethanesulfonate
PubChem CID19356758
Molecular FormulaC9H19F3O3S2
Molecular Weight296.38 g/mol
Exact Mass296.07
IUPAC Namedibutylsulfanium;trifluoromethanesulfonate
SMILESCCCC[SH+]CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H18S.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7)
InChIKeyNBMDOXXTSOOBQV-UHFFFAOYSA-N
XLogP2.45
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutylsulfanium;trifluoromethanesulfonate?
The IUPAC name of dibutylsulfanium;trifluoromethanesulfonate (CID 19356758) is dibutylsulfanium;trifluoromethanesulfonate.
What is the SMILES notation for dibutylsulfanium;trifluoromethanesulfonate?
The canonical SMILES for dibutylsulfanium;trifluoromethanesulfonate is CCCC[SH+]CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of dibutylsulfanium;trifluoromethanesulfonate?
The InChIKey is NBMDOXXTSOOBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18S.CHF3O3S/c1-3-5-7-9-8-6-4-2;2-1(3,4)8(5,6)7/h3-8H2,1-2H3;(H,5,6,7).
What are the key properties of dibutylsulfanium;trifluoromethanesulfonate?
dibutylsulfanium;trifluoromethanesulfonate has a molecular weight of 296.38 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutylsulfanium;trifluoromethanesulfonate is sourced from PubChem (CID 19356758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).