tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid

C17H37F3NO6S2+ — CID 87059950

IUPACtributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H35NO3S.CHF3O3S/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;2-1(3,4)8(5,6)7/h4-16H2,1-3H3;(H,5,6,7)/p+1
InChIKeyZXRCZFIAAGUNND-UHFFFAOYSA-O
MW472.61 g/mol
LogP4.27
Rot. Bonds14

About tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid

tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid (PubChem CID 87059950) has the molecular formula C17H37F3NO6S2+ and a molecular weight of 472.61 g/mol. Its IUPAC name is tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
PubChem CID87059950
Molecular FormulaC17H37F3NO6S2+
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nametributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid
SMILESCCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C16H35NO3S.CHF3O3S/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;2-1(3,4)8(5,6)7/h4-16H2,1-3H3;(H,5,6,7)/p+1
InChIKeyZXRCZFIAAGUNND-UHFFFAOYSA-O
XLogP4.27
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', '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 tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
The IUPAC name of tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid (CID 87059950) is tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid.
What is the SMILES notation for tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
The canonical SMILES for tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid is CCCC[N+](CCCC)(CCCC)CCCCS(=O)(=O)O.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
The InChIKey is ZXRCZFIAAGUNND-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H35NO3S.CHF3O3S/c1-4-7-12-17(13-8-5-2,14-9-6-3)15-10-11-16-21(18,19)20;2-1(3,4)8(5,6)7/h4-16H2,1-3H3;(H,5,6,7)/p+1.
What are the key properties of tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid?
tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid has a molecular weight of 472.61 g/mol, XLogP of 4.27, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl(4-sulfobutyl)azanium;trifluoromethanesulfonic acid is sourced from PubChem (CID 87059950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).