1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium

C25H21F5O5S2 — CID 86619922

IUPAC1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H7F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-15H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyBMAZNSJRHJFTBF-UHFFFAOYSA-M
MW560.56 g/mol
LogP5.96
Rot. Bonds7

About 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium

1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium (PubChem CID 86619922) has the molecular formula C25H21F5O5S2 and a molecular weight of 560.56 g/mol. Its IUPAC name is 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium
PubChem CID86619922
Molecular FormulaC25H21F5O5S2
Molecular Weight560.56 g/mol
Exact Mass560.08
IUPAC Name1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium
SMILESC=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H7F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-15H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1
InChIKeyBMAZNSJRHJFTBF-UHFFFAOYSA-M
XLogP5.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 55.96
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium (CID 86619922) is 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium?
The InChIKey is BMAZNSJRHJFTBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H7F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3(2)4(13)17-5(6(8,9)10)7(11,12)18(14,15)16/h1-15H;5H,1H2,2H3,(H,14,15,16)/q+1;/p-1.
What are the key properties of 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium?
1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium has a molecular weight of 560.56 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3,3-pentafluoro-2-(2-methylprop-2-enoyloxy)propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86619922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).