1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium

C28H30F4O5S2 — CID 87400716

IUPAC1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)COC(C)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H16F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)6-19-8(3)18-5-4-9(11,12)10(13,14)20(15,16)17/h1-15H;8H,1,4-6H2,2-3H3,(H,15,16,17)/q+1;/p-1
InChIKeyGODXEETYIWXSRG-UHFFFAOYSA-M
MW586.67 g/mol
LogP6.89
Rot. Bonds12

About 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium

1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium (PubChem CID 87400716) has the molecular formula C28H30F4O5S2 and a molecular weight of 586.67 g/mol. Its IUPAC name is 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium
PubChem CID87400716
Molecular FormulaC28H30F4O5S2
Molecular Weight586.67 g/mol
Exact Mass586.15
IUPAC Name1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)COC(C)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C10H16F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)6-19-8(3)18-5-4-9(11,12)10(13,14)20(15,16)17/h1-15H;8H,1,4-6H2,2-3H3,(H,15,16,17)/q+1;/p-1
InChIKeyGODXEETYIWXSRG-UHFFFAOYSA-M
XLogP6.89
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium (CID 87400716) is 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium is C=C(C)COC(C)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium?
The InChIKey is GODXEETYIWXSRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C10H16F4O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7(2)6-19-8(3)18-5-4-9(11,12)10(13,14)20(15,16)17/h1-15H;8H,1,4-6H2,2-3H3,(H,15,16,17)/q+1;/p-1.
What are the key properties of 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium?
1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium has a molecular weight of 586.67 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrafluoro-4-[1-(2-methylprop-2-enoxy)ethoxy]butane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 87400716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).