azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate

C7H12F7NO3S — CID 141492423

IUPACazanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCC(F)(F)F.[NH4+]
InChIInChI=1S/C7H9F7O3S.H3N/c8-5(9,7(13,14)18(15,16)17)3-1-2-4-6(10,11)12;/h1-4H2,(H,15,16,17);1H3
InChIKeyJNXKOVAMEQIPQF-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.26
Rot. Bonds6

About azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate

azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate (PubChem CID 141492423) has the molecular formula C7H12F7NO3S and a molecular weight of 323.23 g/mol. Its IUPAC name is azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate.

Molecular Properties

Compound Nameazanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
PubChem CID141492423
Molecular FormulaC7H12F7NO3S
Molecular Weight323.23 g/mol
Exact Mass323.04
IUPAC Nameazanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)CCCCC(F)(F)F.[NH4+]
InChIInChI=1S/C7H9F7O3S.H3N/c8-5(9,7(13,14)18(15,16)17)3-1-2-4-6(10,11)12;/h1-4H2,(H,15,16,17);1H3
InChIKeyJNXKOVAMEQIPQF-UHFFFAOYSA-N
XLogP3.26
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_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 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate?
The IUPAC name of azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate (CID 141492423) is azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate.
What is the SMILES notation for azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate?
The canonical SMILES for azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)CCCCC(F)(F)F.[NH4+].
What is the InChIKey of azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate?
The InChIKey is JNXKOVAMEQIPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F7O3S.H3N/c8-5(9,7(13,14)18(15,16)17)3-1-2-4-6(10,11)12;/h1-4H2,(H,15,16,17);1H3.
What are the key properties of azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate?
azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate has a molecular weight of 323.23 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1,2,2,7,7,7-heptafluoroheptane-1-sulfonate is sourced from PubChem (CID 141492423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).