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

C14H17F9NO3S+ — CID 86588803

IUPACbenzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESC[N+](C)(C)Cc1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16N.C4HF9O3S/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H,9H2,1-3H3;(H,14,15,16)/q+1;
InChIKeyIFZRELRVNCBWLC-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.19
Rot. Bonds5

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

benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (PubChem CID 86588803) has the molecular formula C14H17F9NO3S+ and a molecular weight of 450.34 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
PubChem CID86588803
Molecular FormulaC14H17F9NO3S+
Molecular Weight450.34 g/mol
Exact Mass450.08
IUPAC Namebenzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
SMILESC[N+](C)(C)Cc1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H16N.C4HF9O3S/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H,9H2,1-3H3;(H,14,15,16)/q+1;
InChIKeyIFZRELRVNCBWLC-UHFFFAOYSA-N
XLogP4.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.19
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

benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane-1-sulfonate
CID 139914348
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonate
CID 21418855
1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid;trimethyl(phenyl)azanium
CID 87848212
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
diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922780
(4-methylsulfonylphenyl)-diphenylphosphane;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171929353
CID 175862337
CID 175862337
methanol;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 144756171
sodium perfluoroheptanesulfonate
CID 87558139
CID 87168941
CID 87168941
4-methylsulfonyl-N,N-diphenylaniline;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid
CID 171922646
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095

Frequently Asked Questions

What is the IUPAC name of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The IUPAC name of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid (CID 86588803) is benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid.
What is the SMILES notation for benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The canonical SMILES for benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is C[N+](C)(C)Cc1ccccc1.O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
The InChIKey is IFZRELRVNCBWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N.C4HF9O3S/c1-11(2,3)9-10-7-5-4-6-8-10;5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h4-8H,9H2,1-3H3;(H,14,15,16)/q+1;.
What are the key properties of benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid?
benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid has a molecular weight of 450.34 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonic acid is sourced from PubChem (CID 86588803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).