benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

C22H25F5NO5S+ — CID 118161009

IUPACbenzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C12H9F5O5S.C10H16N/c1-2-7-3-5-8(6-4-7)9(18)22-10(11(13,14)15)12(16,17)23(19,20)21;1-11(2,3)9-10-7-5-4-6-8-10/h2-6,10H,1H2,(H,19,20,21);4-8H,9H2,1-3H3/q;+1
InChIKeySFXMCZMUAXQGCY-UHFFFAOYSA-N
MW510.50 g/mol
LogP4.79
Rot. Bonds7

About benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid

benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (PubChem CID 118161009) has the molecular formula C22H25F5NO5S+ and a molecular weight of 510.50 g/mol. Its IUPAC name is benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.

Molecular Properties

Compound Namebenzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
PubChem CID118161009
Molecular FormulaC22H25F5NO5S+
Molecular Weight510.50 g/mol
Exact Mass510.14
IUPAC Namebenzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
SMILESC=Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.C[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C12H9F5O5S.C10H16N/c1-2-7-3-5-8(6-4-7)9(18)22-10(11(13,14)15)12(16,17)23(19,20)21;1-11(2,3)9-10-7-5-4-6-8-10/h2-6,10H,1H2,(H,19,20,21);4-8H,9H2,1-3H3/q;+1
InChIKeySFXMCZMUAXQGCY-UHFFFAOYSA-N
XLogP4.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The IUPAC name of benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid (CID 118161009) is benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid.
What is the SMILES notation for benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The canonical SMILES for benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is C=Cc1ccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)O)cc1.C[N+](C)(C)Cc1ccccc1.
What is the InChIKey of benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
The InChIKey is SFXMCZMUAXQGCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5O5S.C10H16N/c1-2-7-3-5-8(6-4-7)9(18)22-10(11(13,14)15)12(16,17)23(19,20)21;1-11(2,3)9-10-7-5-4-6-8-10/h2-6,10H,1H2,(H,19,20,21);4-8H,9H2,1-3H3/q;+1.
What are the key properties of benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid?
benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid has a molecular weight of 510.50 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(trimethyl)azanium;2-(4-ethenylbenzoyl)oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid is sourced from PubChem (CID 118161009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).