(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

C30H33F5O5S2 — CID 87123727

IUPAC(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C8H11F5O5S/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(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h4-17H,1-3H3;4H,1-3H3,(H,15,16,17)/q+1;/p-1
InChIKeyYGTUXGGFEXEJFU-UHFFFAOYSA-M
MW632.71 g/mol
LogP7.72
Rot. Bonds6

About (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate

(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate (PubChem CID 87123727) has the molecular formula C30H33F5O5S2 and a molecular weight of 632.71 g/mol. Its IUPAC name is (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
PubChem CID87123727
Molecular FormulaC30H33F5O5S2
Molecular Weight632.71 g/mol
Exact Mass632.17
IUPAC Name(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
SMILESCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H23S.C8H11F5O5S/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(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h4-17H,1-3H3;4H,1-3H3,(H,15,16,17)/q+1;/p-1
InChIKeyYGTUXGGFEXEJFU-UHFFFAOYSA-M
XLogP7.72
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 57.72
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)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The IUPAC name of (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate (CID 87123727) is (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate.
What is the SMILES notation for (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The canonical SMILES for (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate is CC(C)(C)C(=O)OC(C(F)(F)F)C(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)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
The InChIKey is YGTUXGGFEXEJFU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C8H11F5O5S/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(14)18-4(7(9,10)11)8(12,13)19(15,16)17/h4-17H,1-3H3;4H,1-3H3,(H,15,16,17)/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate?
(4-tert-butylphenyl)-diphenylsulfanium;2-(2,2-dimethylpropanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate has a molecular weight of 632.71 g/mol, XLogP of 7.72, 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)-1,1,3,3,3-pentafluoropropane-1-sulfonate is sourced from PubChem (CID 87123727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).