2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium

C17H23F5O5S2 — CID 158104341

IUPAC2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C[S+](C)c1ccccc1
InChIInChI=1S/C9H13F5O5S.C8H11S/c1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-9(2)8-6-4-3-5-7-8/h5H,4H2,1-3H3,(H,16,17,18);3-7H,1-2H3/q;+1/p-1
InChIKeyFPQOWOLGVUBJJQ-UHFFFAOYSA-M
MW466.49 g/mol
LogP3.96
Rot. Bonds6

About 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium

2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium (PubChem CID 158104341) has the molecular formula C17H23F5O5S2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
PubChem CID158104341
Molecular FormulaC17H23F5O5S2
Molecular Weight466.49 g/mol
Exact Mass466.09
IUPAC Name2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium
SMILESCCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C[S+](C)c1ccccc1
InChIInChI=1S/C9H13F5O5S.C8H11S/c1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-9(2)8-6-4-3-5-7-8/h5H,4H2,1-3H3,(H,16,17,18);3-7H,1-2H3/q;+1/p-1
InChIKeyFPQOWOLGVUBJJQ-UHFFFAOYSA-M
XLogP3.96
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.96
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium?
The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium (CID 158104341) is 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium?
The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].C[S+](C)c1ccccc1.
What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium?
The InChIKey is FPQOWOLGVUBJJQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13F5O5S.C8H11S/c1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;1-9(2)8-6-4-3-5-7-8/h5H,4H2,1-3H3,(H,16,17,18);3-7H,1-2H3/q;+1/p-1.
What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium?
2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium has a molecular weight of 466.49 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;dimethyl(phenyl)sulfanium is sourced from PubChem (CID 158104341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).