3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C149H211F6O32S3- — CID 158409139

About 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 158409139) has the molecular formula C149H211F6O32S3- and a molecular weight of 2724.48 g/mol. Its IUPAC name is 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158409139
• Molecular Formula: C149H211F6O32S3-
• Molecular Weight: 2724.48 g/mol
• Exact Mass: 2722.40
• IUPAC Name: 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.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)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H23F3O9S.C18H26O3.C18H13S.C12H16O3.3C12H22O2.2C10H14O.C7H12O2/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;1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;3*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);7-13H,4-6H2,1-3H3,(H,25,26,27);8-11H,5-7,12-13H2,1-4H3;1-13H;5-8,13H,4H2,1-3H3;3*5-9H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;;+1;;;;;;;/p-2
• InChIKey: GZBSNEOISZMGNE-UHFFFAOYSA-L
• XLogP: 34.75
• TPSA: 473.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 37
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2724.48
LogP ≤ 5	34.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

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 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 158409139) is 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.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)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCC2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is GZBSNEOISZMGNE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29F3O7S.C18H23F3O9S.C18H26O3.C18H13S.C12H16O3.3C12H22O2.2C10H14O.C7H12O2/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;1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;1-5-17(2,3)16(19)20-14-8-10-15(11-9-14)21-18(4)12-6-7-13-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;3*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);7-13H,4-6H2,1-3H3,(H,25,26,27);8-11H,5-7,12-13H2,1-4H3;1-13H;5-8,13H,4H2,1-3H3;3*5-9H2,1-4H3;2*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;;+1;;;;;;;/p-2.

What are the key properties of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2724.48 g/mol, XLogP of 34.75, 37 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;(4-hydroxyphenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);[4-(1-methylcyclopentyl)oxyphenyl] 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158409139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).