azanium 6,6-difluorohexane-1-sulfonate

C6H15F2NO3S — CID 134207381

IUPACazanium 6,6-difluorohexane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCC(F)F.[NH4+]
InChIInChI=1S/C6H12F2O3S.H3N/c7-6(8)4-2-1-3-5-12(9,10)11;/h6H,1-5H2,(H,9,10,11);1H3
InChIKeyUCVIMUGAFRXKCJ-UHFFFAOYSA-N
MW219.25 g/mol
LogP1.73
Rot. Bonds6

About azanium 6,6-difluorohexane-1-sulfonate

azanium 6,6-difluorohexane-1-sulfonate (PubChem CID 134207381) has the molecular formula C6H15F2NO3S and a molecular weight of 219.25 g/mol. Its IUPAC name is azanium 6,6-difluorohexane-1-sulfonate.

Molecular Properties

Compound Nameazanium 6,6-difluorohexane-1-sulfonate
PubChem CID134207381
Molecular FormulaC6H15F2NO3S
Molecular Weight219.25 g/mol
Exact Mass219.07
IUPAC Nameazanium 6,6-difluorohexane-1-sulfonate
SMILESO=S(=O)([O-])CCCCCC(F)F.[NH4+]
InChIInChI=1S/C6H12F2O3S.H3N/c7-6(8)4-2-1-3-5-12(9,10)11;/h6H,1-5H2,(H,9,10,11);1H3
InChIKeyUCVIMUGAFRXKCJ-UHFFFAOYSA-N
XLogP1.73
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.25
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azanium 6,6-difluorohexane-1-sulfonate?
The IUPAC name of azanium 6,6-difluorohexane-1-sulfonate (CID 134207381) is azanium 6,6-difluorohexane-1-sulfonate.
What is the SMILES notation for azanium 6,6-difluorohexane-1-sulfonate?
The canonical SMILES for azanium 6,6-difluorohexane-1-sulfonate is O=S(=O)([O-])CCCCCC(F)F.[NH4+].
What is the InChIKey of azanium 6,6-difluorohexane-1-sulfonate?
The InChIKey is UCVIMUGAFRXKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F2O3S.H3N/c7-6(8)4-2-1-3-5-12(9,10)11;/h6H,1-5H2,(H,9,10,11);1H3.
What are the key properties of azanium 6,6-difluorohexane-1-sulfonate?
azanium 6,6-difluorohexane-1-sulfonate has a molecular weight of 219.25 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 6,6-difluorohexane-1-sulfonate is sourced from PubChem (CID 134207381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).