2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

C81H90F4O13S2 — CID 158619940

About 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium

2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 158619940) has the molecular formula C81H90F4O13S2 and a molecular weight of 1411.72 g/mol. Its IUPAC name is 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158619940
• Molecular Formula: C81H90F4O13S2
• Molecular Weight: 1411.72 g/mol
• Exact Mass: 1410.58
• IUPAC Name: 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(F)c(OC2(C)CCCCC2)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C18H23F3O9S.C18H16O2.C18H13S.C17H25FO.C10H14O/c1-4-17(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;1-3-11(2)12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2)14-8-9-15(18)16(12-14)19-17(3)10-6-5-7-11-17;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);4-11H,3H2,1-2H3;1-13H;8-9,12-13H,4-7,10-11H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1
• InChIKey: HXWGYAYAXLMXGM-UHFFFAOYSA-M
• XLogP: 19.21
• TPSA: 199.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.72
LogP ≤ 5	19.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium (CID 158619940) is 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(F)c(OC2(C)CCCCC2)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

The InChIKey is HXWGYAYAXLMXGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O9S.C18H16O2.C18H13S.C17H25FO.C10H14O/c1-4-17(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;1-3-11(2)12-8-9-15-16(10-12)18(20)14-7-5-4-6-13(14)17(15)19;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2)14-8-9-15(18)16(12-14)19-17(3)10-6-5-7-11-17;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);4-11H,3H2,1-2H3;1-13H;8-9,12-13H,4-7,10-11H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;/p-1.

What are the key properties of 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium?

2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1411.72 g/mol, XLogP of 19.21, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-ylanthracene-9,10-dione;4-butan-2-yl-1-fluoro-2-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158619940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).