azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate

C8H8F13NO3S — CID 15333601

IUPACazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8H5F13O3S.H3N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H,22,23,24);1H3
InChIKeyNMWHJIDTWMZRAO-UHFFFAOYSA-N
MW445.20 g/mol
LogP4.04
Rot. Bonds7

About azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate

azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate (PubChem CID 15333601) has the molecular formula C8H8F13NO3S and a molecular weight of 445.20 g/mol. Its IUPAC name is azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate.

Molecular Properties

Compound Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
PubChem CID15333601
Molecular FormulaC8H8F13NO3S
Molecular Weight445.20 g/mol
Exact Mass445.00
IUPAC Nameazanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate
SMILESO=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C8H5F13O3S.H3N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H,22,23,24);1H3
InChIKeyNMWHJIDTWMZRAO-UHFFFAOYSA-N
XLogP4.04
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.20
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The IUPAC name of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate (CID 15333601) is azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate.
What is the SMILES notation for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The canonical SMILES for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate is O=S(=O)([O-])CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
The InChIKey is NMWHJIDTWMZRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F13O3S.H3N/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21;/h1-2H2,(H,22,23,24);1H3.
What are the key properties of azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate?
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate has a molecular weight of 445.20 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonate is sourced from PubChem (CID 15333601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).