1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium

C10H16F9NO3S — CID 21079922

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium
SMILESCC(C)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H16N.C4HF9O3S/c1-6(2)7(3,4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6H,1-5H3;(H,14,15,16)/q+1;/p-1
InChIKeyQICNNXBIFRMQCY-UHFFFAOYSA-M
MW401.29 g/mol
LogP3.06
Rot. Bonds4

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium (PubChem CID 21079922) has the molecular formula C10H16F9NO3S and a molecular weight of 401.29 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium
PubChem CID21079922
Molecular FormulaC10H16F9NO3S
Molecular Weight401.29 g/mol
Exact Mass401.07
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium
SMILESCC(C)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C6H16N.C4HF9O3S/c1-6(2)7(3,4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6H,1-5H3;(H,14,15,16)/q+1;/p-1
InChIKeyQICNNXBIFRMQCY-UHFFFAOYSA-M
XLogP3.06
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium (CID 21079922) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium is CC(C)[N+](C)(C)C.O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium?
The InChIKey is QICNNXBIFRMQCY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16N.C4HF9O3S/c1-6(2)7(3,4)5;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h6H,1-5H3;(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium has a molecular weight of 401.29 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate;trimethyl(propan-2-yl)azanium is sourced from PubChem (CID 21079922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).