1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium

C13H15F9NO3S+ — CID 87848212

IUPAC1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
SMILESC[N+](C)(C)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14N.C4HF9O3S/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H,1-3H3;(H,14,15,16)/q+1;
InChIKeyLBIMAHXOZRJRLW-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.18
Rot. Bonds4

About 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium

1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium (PubChem CID 87848212) has the molecular formula C13H15F9NO3S+ and a molecular weight of 436.32 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
PubChem CID87848212
Molecular FormulaC13H15F9NO3S+
Molecular Weight436.32 g/mol
Exact Mass436.06
IUPAC Name1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
SMILESC[N+](C)(C)c1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H14N.C4HF9O3S/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H,1-3H3;(H,14,15,16)/q+1;
InChIKeyLBIMAHXOZRJRLW-UHFFFAOYSA-N
XLogP4.18
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87986707
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 86588803
diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
CID 175862337
CID 175862337
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
benzene-1,2,3-triol;tris(1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid)
CID 173167982
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;stibane
CID 173196652
(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171929353
4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922646
methylsulfanylmethane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 162540843
N-methylmethanamine;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecane-1-sulfonic acid
CID 171930141
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;pyridine
CID 171925066

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium?
The IUPAC name of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium (CID 87848212) is 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium.
What is the SMILES notation for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium?
The canonical SMILES for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium is C[N+](C)(C)c1ccccc1.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-sulfonic acid;trimethyl(phenyl)azanium?
The InChIKey is LBIMAHXOZRJRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N.C4HF9O3S/c1-10(2,3)9-7-5-4-6-8-9;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H,1-3H3;(H,14,15,16)/q+1;.
What are the key properties of 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium?
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium has a molecular weight of 436.32 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium is sourced from PubChem (CID 87848212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).