2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium

C133H178F2O15S2 — CID 158812505

About 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium

2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium (PubChem CID 158812505) has the molecular formula C133H178F2O15S2 and a molecular weight of 2119.00 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

• Compound Name: 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium
• PubChem CID: 158812505
• Molecular Formula: C133H178F2O15S2
• Molecular Weight: 2119.00 g/mol
• Exact Mass: 2117.26
• IUPAC Name: 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OC)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC(C)(C)C)C(C)(C)c2ccccc2)cc1.CCC(C)c1ccc(OC(OC2CC3CCC2C3)C2(C)CC3CCC2C3)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C26H38O2.C24H34O2.C20H32O2.C18H13S.C13H20O2.C12H14F2O5S.2C10H14O/c1-4-17(2)20-8-11-23(12-9-20)27-25(26(3)16-19-6-10-22(26)14-19)28-24-15-18-5-7-21(24)13-18;1-8-18(2)19-14-16-21(17-15-19)25-22(26-23(3,4)5)24(6,7)20-12-10-9-11-13-20;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-10(2)12-6-8-13(9-7-12)15-11(3)14-4;1-3-8(2)9-4-6-10(7-5-9)19-11(15)12(13,14)20(16,17)18;2*1-3-8(2)9-4-6-10(11)7-5-9/h8-9,11-12,17-19,21-22,24-25H,4-7,10,13-16H2,1-3H3;9-18,22H,8H2,1-7H3;10-13,16-18H,4-9,14-15H2,1-3H3;1-13H;6-11H,5H2,1-4H3;4-8H,3H2,1-2H3,(H,16,17,18);2*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1
• InChIKey: IUWBRYDVCWERRL-UHFFFAOYSA-M
• XLogP: 36.90
• TPSA: 197.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.00
LogP ≤ 5	36.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium (CID 158812505) is 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(OC(C)OC)cc1.CCC(C)c1ccc(OC(C)OCCC2CCCCC2)cc1.CCC(C)c1ccc(OC(OC(C)(C)C)C(C)(C)c2ccccc2)cc1.CCC(C)c1ccc(OC(OC2CC3CCC2C3)C2(C)CC3CCC2C3)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium?

The InChIKey is IUWBRYDVCWERRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H38O2.C24H34O2.C20H32O2.C18H13S.C13H20O2.C12H14F2O5S.2C10H14O/c1-4-17(2)20-8-11-23(12-9-20)27-25(26(3)16-19-6-10-22(26)14-19)28-24-15-18-5-7-21(24)13-18;1-8-18(2)19-14-16-21(17-15-19)25-22(26-23(3,4)5)24(6,7)20-12-10-9-11-13-20;1-4-16(2)19-10-12-20(13-11-19)22-17(3)21-15-14-18-8-6-5-7-9-18;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-5-10(2)12-6-8-13(9-7-12)15-11(3)14-4;1-3-8(2)9-4-6-10(7-5-9)19-11(15)12(13,14)20(16,17)18;2*1-3-8(2)9-4-6-10(11)7-5-9/h8-9,11-12,17-19,21-22,24-25H,4-7,10,13-16H2,1-3H3;9-18,22H,8H2,1-7H3;10-13,16-18H,4-9,14-15H2,1-3H3;1-13H;6-11H,5H2,1-4H3;4-8H,3H2,1-2H3,(H,16,17,18);2*4-8,11H,3H2,1-2H3/q;;;+1;;;;/p-1.

What are the key properties of 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium?

2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium has a molecular weight of 2119.00 g/mol, XLogP of 36.90, 37 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bicyclo[2.2.1]heptanyloxy-(4-butan-2-ylphenoxy)methyl]-2-methylbicyclo[2.2.1]heptane;1-butan-2-yl-4-[1-(2-cyclohexylethoxy)ethoxy]benzene;1-butan-2-yl-4-(1-methoxyethoxy)benzene;1-butan-2-yl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-2-phenylpropoxy]benzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenoxy)-1,1-difluoro-2-oxoethanesulfonate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 158812505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).