2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

C71H92F2O15S2 — CID 157459480

About 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157459480) has the molecular formula C71H92F2O15S2 and a molecular weight of 1287.63 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 157459480
• Molecular Formula: C71H92F2O15S2
• Molecular Weight: 1287.63 g/mol
• Exact Mass: 1286.58
• IUPAC Name: 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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)OC1(C)CCCCc2ccccc2C1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C19H28O2.C18H15S.C13H18O5.C12H16O3.C9H16F2O5S/c1-5-18(2,3)17(20)21-19(4)13-9-8-11-15-10-6-7-12-16(15)14-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3;1-15H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;6H,5H2,1-4H3,(H,13,14,15)/q;+1;;;/p-1
• InChIKey: BTTHNIVUKQBBCL-UHFFFAOYSA-M
• XLogP: 14.75
• TPSA: 218.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.63
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 157459480) is 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-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)OC1(C)CCCCc2ccccc2C1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is BTTHNIVUKQBBCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H28O2.C18H15S.C13H18O5.C12H16O3.C9H16F2O5S/c1-5-18(2,3)17(20)21-19(4)13-9-8-11-15-10-6-7-12-16(15)14-19;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-5-8(3,4)7(12)16-6(2)9(10,11)17(13,14)15/h6-7,10,12H,5,8-9,11,13-14H2,1-4H3;1-15H;6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;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;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium?

2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1287.63 g/mol, XLogP of 14.75, 17 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(6-methyl-7,8,9,10-tetrahydro-5H-benzo[8]annulen-6-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157459480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).