azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

C3H4F7NO3S — CID 88849207

IUPACazanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C3HF7O3S.H3N/c4-1(5,2(6,7)8)3(9,10)14(11,12)13;/h(H,11,12,13);1H3
InChIKeyGAVGTVDTROROQW-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.70
Rot. Bonds2

About azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate

azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (PubChem CID 88849207) has the molecular formula C3H4F7NO3S and a molecular weight of 267.12 g/mol. Its IUPAC name is azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.

Molecular Properties

Compound Nameazanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
PubChem CID88849207
Molecular FormulaC3H4F7NO3S
Molecular Weight267.12 g/mol
Exact Mass266.98
IUPAC Nameazanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
SMILESO=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.[NH4+]
InChIInChI=1S/C3HF7O3S.H3N/c4-1(5,2(6,7)8)3(9,10)14(11,12)13;/h(H,11,12,13);1H3
InChIKeyGAVGTVDTROROQW-UHFFFAOYSA-N
XLogP1.70
TPSA93.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.70
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 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The IUPAC name of azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate (CID 88849207) is azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate.
What is the SMILES notation for azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The canonical SMILES for azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.[NH4+].
What is the InChIKey of azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
The InChIKey is GAVGTVDTROROQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF7O3S.H3N/c4-1(5,2(6,7)8)3(9,10)14(11,12)13;/h(H,11,12,13);1H3.
What are the key properties of azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate?
azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate has a molecular weight of 267.12 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate is sourced from PubChem (CID 88849207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).