2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C71H86BrF3O17S2 — CID 159819115

About 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 159819115) has the molecular formula C71H86BrF3O17S2 and a molecular weight of 1412.48 g/mol. Its IUPAC name is 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 159819115
• Molecular Formula: C71H86BrF3O17S2
• Molecular Weight: 1412.48 g/mol
• Exact Mass: 1410.44
• IUPAC Name: 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H13S.C16H18BrF3O7S.C13H18O5.C12H16O3.C12H22O2/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)17)13(21)27-12(16(18,19)20)8-28(23,24)25;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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;5-9H2,1-4H3/q+1;;;;/p-1
• InChIKey: NLZRAURFRYWNJJ-UHFFFAOYSA-M
• XLogP: 16.23
• TPSA: 244.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1412.48
LogP ≤ 5	16.23
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-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 159819115) is 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1Br.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is NLZRAURFRYWNJJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C16H18BrF3O7S.C13H18O5.C12H16O3.C12H22O2/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)17)13(21)27-12(16(18,19)20)8-28(23,24)25;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;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12/h1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);6-10H,4-5H2,1-3H3;5-8,13H,4H2,1-3H3;5-9H2,1-4H3/q+1;;;;/p-1.

What are the key properties of 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1412.48 g/mol, XLogP of 16.23, 17 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-3-(2,2-dimethylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 159819115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).