2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium

C25H26F2O5S2 — CID 86632753

IUPAC2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h1-15H;4H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyJYGWXKFFFZSUOD-UHFFFAOYSA-M
MW508.61 g/mol
LogP5.50
Rot. Bonds6

About 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium

2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium (PubChem CID 86632753) has the molecular formula C25H26F2O5S2 and a molecular weight of 508.61 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium
PubChem CID86632753
Molecular FormulaC25H26F2O5S2
Molecular Weight508.61 g/mol
Exact Mass508.12
IUPAC Name2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C7H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h1-15H;4H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyJYGWXKFFFZSUOD-UHFFFAOYSA-M
XLogP5.50
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.61
LogP ≤ 55.50
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium (CID 86632753) is 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium?
The InChIKey is JYGWXKFFFZSUOD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C7H12F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h1-15H;4H2,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium?
2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium has a molecular weight of 508.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate;triphenylsulfanium is sourced from PubChem (CID 86632753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).