1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C92H121Br2F3O18S2 — CID 158441296

About 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 158441296) has the molecular formula C92H121Br2F3O18S2 and a molecular weight of 1795.90 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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: 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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: 158441296
• Molecular Formula: C92H121Br2F3O18S2
• Molecular Weight: 1795.90 g/mol
• Exact Mass: 1792.63
• IUPAC Name: 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(Br)c(O)cc1Br.CCC(C)c1ccc(OC2(C)CCCC2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C16H24O.C13H18O5.C13H24O2.C12H14Br2O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(16)17-10-6-7(13)9(15)5-8(10)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-10,13H,4-6,11-12H2,1-3H3;6-10H,4-5H2,1-3H3;5-10H2,1-4H3;5-6,15H,4H2,1-3H3/q;+1;;;;/p-1
• InChIKey: HCVQHAWDYZYCPO-UHFFFAOYSA-M
• XLogP: 22.96
• TPSA: 253.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1795.90
LogP ≤ 5	22.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158441296) is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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)CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)Oc1cc(Br)c(O)cc1Br.CCC(C)c1ccc(OC2(C)CCCC2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 HCVQHAWDYZYCPO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C16H24O.C13H18O5.C13H24O2.C12H14Br2O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-12(2,3)11(14)15-13(4)9-7-6-8-10-13;1-4-12(2,3)11(16)17-10-6-7(13)9(15)5-8(10)14/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;7-10,13H,4-6,11-12H2,1-3H3;6-10H,4-5H2,1-3H3;5-10H2,1-4H3;5-6,15H,4H2,1-3H3/q;+1;;;;/p-1.

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

1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 1795.90 g/mol, XLogP of 22.96, 21 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;(2,5-dibromo-4-hydroxyphenyl) 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclohexyl) 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 158441296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).