(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate

C29H34F2O5S2 — CID 86632754

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C7H12F2O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h4-17H,1-3H3;4H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyWNCXQKLUUAODIT-UHFFFAOYSA-M
MW564.72 g/mol
LogP6.79
Rot. Bonds6

About (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate

(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate (PubChem CID 86632754) has the molecular formula C29H34F2O5S2 and a molecular weight of 564.72 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate
PubChem CID86632754
Molecular FormulaC29H34F2O5S2
Molecular Weight564.72 g/mol
Exact Mass564.18
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate
SMILESCC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C7H12F2O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h4-17H,1-3H3;4H2,1-3H3,(H,11,12,13)/q+1;/p-1
InChIKeyWNCXQKLUUAODIT-UHFFFAOYSA-M
XLogP6.79
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.72
LogP ≤ 56.79
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 (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate (CID 86632754) is (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate is CC(C)(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate?
The InChIKey is WNCXQKLUUAODIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C7H12F2O5S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-6(2,3)5(10)14-4-7(8,9)15(11,12)13/h4-17H,1-3H3;4H2,1-3H3,(H,11,12,13)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate has a molecular weight of 564.72 g/mol, XLogP of 6.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 86632754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).