4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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

C139H185F3O21S2 — CID 158219427

About 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 158219427) has the molecular formula C139H185F3O21S2 and a molecular weight of 2313.12 g/mol. Its IUPAC name is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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: 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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: 158219427
• Molecular Formula: C139H185F3O21S2
• Molecular Weight: 2313.12 g/mol
• Exact Mass: 2311.28
• IUPAC Name: 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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: CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1(C)CCCC1.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)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C22H32O2.C20H29F3O7S.C19H28O3.C18H13S.C14H14.C13H18O5.C12H22O2.C11H16O.C10H14O/c1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-4-17(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;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;1-13H;3-10H,1-2H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;;+1;;;;;/p-1
• InChIKey: GDBHEKXPMBZYGM-UHFFFAOYSA-M
• XLogP: 34.34
• TPSA: 292.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2313.12
LogP ≤ 5	34.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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': 'het-C-het_not_in_ring', '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 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 158219427) is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC1(C)CCCC1.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)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 GDBHEKXPMBZYGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32O2.C20H29F3O7S.C19H28O3.C18H13S.C14H14.C13H18O5.C12H22O2.C11H16O.C10H14O/c1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-4-17(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;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;1-13H;3-10H,1-2H3;6-10H,4-5H2,1-3H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;4-8,11H,3H2,1-2H3/q;;;+1;;;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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?

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 2313.12 g/mol, XLogP of 34.34, 29 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;4-(2-methylbutan-2-yl)phenol;[4-(1-methylcyclohexyl)oxyphenyl] 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 158219427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).