2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

C27H26F6O5S2 — CID 86644256

IUPAC2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H12F6O5S/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(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19/h1-15H;4H2,1-3H3,(H,17,18,19)/q+1;/p-1
InChIKeyABYLPYGMSFJMDP-UHFFFAOYSA-M
MW608.62 g/mol
LogP6.77
Rot. Bonds6

About 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium

2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (PubChem CID 86644256) has the molecular formula C27H26F6O5S2 and a molecular weight of 608.62 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
PubChem CID86644256
Molecular FormulaC27H26F6O5S2
Molecular Weight608.62 g/mol
Exact Mass608.11
IUPAC Name2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C9H12F6O5S/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(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19/h1-15H;4H2,1-3H3,(H,17,18,19)/q+1;/p-1
InChIKeyABYLPYGMSFJMDP-UHFFFAOYSA-M
XLogP6.77
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 56.77
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)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium (CID 86644256) is 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is CC(C)(C)C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
The InChIKey is ABYLPYGMSFJMDP-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C9H12F6O5S/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(16)20-7(8(10,11)12,9(13,14)15)4-21(17,18)19/h1-15H;4H2,1-3H3,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium?
2-(2,2-dimethylpropanoyloxy)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium has a molecular weight of 608.62 g/mol, XLogP of 6.77, 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)-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 86644256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).