1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium

C9H16F7NO3S — CID 19035142

IUPAC1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H15N.C3HF7O3S/c1-4-7(5-2)6-3;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H2,1-3H3;(H,11,12,13)
InChIKeyAQRXOCYBPHFTLJ-UHFFFAOYSA-N
MW351.28 g/mol
LogP1.25
Rot. Bonds5

About 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium

1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium (PubChem CID 19035142) has the molecular formula C9H16F7NO3S and a molecular weight of 351.28 g/mol. Its IUPAC name is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium.

Molecular Properties

Compound Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium
PubChem CID19035142
Molecular FormulaC9H16F7NO3S
Molecular Weight351.28 g/mol
Exact Mass351.07
IUPAC Name1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium
SMILESCC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H15N.C3HF7O3S/c1-4-7(5-2)6-3;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H2,1-3H3;(H,11,12,13)
InChIKeyAQRXOCYBPHFTLJ-UHFFFAOYSA-N
XLogP1.25
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 51.25
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 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium?
The IUPAC name of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium (CID 19035142) is 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium.
What is the SMILES notation for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium?
The canonical SMILES for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium is CC[NH+](CC)CC.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium?
The InChIKey is AQRXOCYBPHFTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C3HF7O3S/c1-4-7(5-2)6-3;4-1(5,2(6,7)8)3(9,10)14(11,12)13/h4-6H2,1-3H3;(H,11,12,13).
What are the key properties of 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium?
1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium has a molecular weight of 351.28 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate;triethylazanium is sourced from PubChem (CID 19035142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).