bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

C137H191F6NO26S5 — CID 158475951

About bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate

bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (PubChem CID 158475951) has the molecular formula C137H191F6NO26S5 and a molecular weight of 2542.34 g/mol. Its IUPAC name is bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
• PubChem CID: 158475951
• Molecular Formula: C137H191F6NO26S5
• Molecular Weight: 2542.34 g/mol
• Exact Mass: 2540.22
• IUPAC Name: bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.N#CC1CC2CCC1C2.O=S(=O)(CCO)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H17O3S2.C20H17OS.C19H28F2O7S.C16H26O3.C14H26O2.C12H22O2.C11H18F4O5S.C10H14O.C8H11N.C7H14O2/c21-13-14-25(22,23)16-11-9-15(10-12-16)24-19-7-3-1-5-17(19)18-6-2-4-8-20(18)24;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;1-3-8(2)9-4-6-10(11)7-5-9;9-5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h1-12,21H,13-14H2;1-12,21H,13-14H2;12-13H,4-11H2,1-3H3,(H,24,25,26);11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;5-9H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);4-8,11H,3H2,1-2H3;6-8H,1-4H2;5H2,1-4H3/q2*+1;;;;;;;;/p-2
• InChIKey: HGXXSUGSBQVEFV-UHFFFAOYSA-L
• XLogP: 32.14
• TPSA: 437.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 36
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2542.34
LogP ≤ 5	32.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The IUPAC name of bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate (CID 158475951) is bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate.

What is the SMILES notation for bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The canonical SMILES for bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OCCCC(F)(F)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(O)cc1.CCC1(OC(=O)C(C)(C)CC)CCCCC1.N#CC1CC2CCC1C2.O=S(=O)(CCO)c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

The InChIKey is HGXXSUGSBQVEFV-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H17O3S2.C20H17OS.C19H28F2O7S.C16H26O3.C14H26O2.C12H22O2.C11H18F4O5S.C10H14O.C8H11N.C7H14O2/c21-13-14-25(22,23)16-11-9-15(10-12-16)24-19-7-3-1-5-17(19)18-6-2-4-8-20(18)24;21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-9(2,3)8(16)20-7-5-6-10(12,13)11(14,15)21(17,18)19;1-3-8(2)9-4-6-10(11)7-5-9;9-5-8-4-6-1-2-7(8)3-6;1-5-7(2,3)6(8)9-4/h1-12,21H,13-14H2;1-12,21H,13-14H2;12-13H,4-11H2,1-3H3,(H,24,25,26);11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;5-9H2,1-4H3;4-7H2,1-3H3,(H,17,18,19);4-8,11H,3H2,1-2H3;6-8H,1-4H2;5H2,1-4H3/q2*+1;;;;;;;;/p-2.

What are the key properties of bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate?

bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate has a molecular weight of 2542.34 g/mol, XLogP of 32.14, 36 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158475951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).