2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium

C72H90F2O17S2 — CID 158589378

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158589378) has the molecular formula C72H90F2O17S2 and a molecular weight of 1329.62 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158589378
• Molecular Formula: C72H90F2O17S2
• Molecular Weight: 1329.62 g/mol
• Exact Mass: 1328.56
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1Cc2cc(O)ccc2OC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C18H15S.C17H24O2.C15H18O5.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-15(2,3)14(18)20-12-8-9-7-10(16)5-6-11(9)19-13(12)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;5-7,12,16H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1
• InChIKey: HUGHDFRESICEMH-UHFFFAOYSA-M
• XLogP: 13.96
• TPSA: 244.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.62
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium (CID 158589378) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1Cc2cc(O)ccc2OC1=O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is HUGHDFRESICEMH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C17H24O2.C15H18O5.C13H18O5.C9H16F2O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-15(2,3)14(18)20-12-8-9-7-10(16)5-6-11(9)19-13(12)17;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h1-15H;5,7,9,11,15H,4,6,8,10,12H2,1-3H3;5-7,12,16H,4,8H2,1-3H3;6-10H,4-5H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q+1;;;;/p-1.

What are the key properties of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium?

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1329.62 g/mol, XLogP of 13.96, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(6-hydroxy-2-oxo-3,4-dihydrochromen-3-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158589378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).