1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium

C148H213F7O22S4 — CID 157407598

About 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium

1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 157407598) has the molecular formula C148H213F7O22S4 and a molecular weight of 2605.56 g/mol. Its IUPAC name is 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 157407598
• Molecular Formula: C148H213F7O22S4
• Molecular Weight: 2605.56 g/mol
• Exact Mass: 2603.43
• IUPAC Name: 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc(C(C)C)cc1.CCC(C)(C)C(=O)OC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)(C)c1ccc(C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C22H24O2.C20H17OS.C18H15S.C17H26O2.C16H20F2O7S.C12H16O3.2C10H14O.C9H13F5O5S.14CH4/c1-5-22(3,4)21(23)24-15(2)16-10-11-19-13-17-8-6-7-9-18(17)14-20(19)12-16;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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)16(18)19-13(4)15-10-8-14(9-11-15)12(2)3;1-4-15(2,3)12-7-5-11(6-8-12)13(19)24-9-10-25-14(20)16(17,18)26(21,22)23;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;;;/h6-15H,5H2,1-4H3;1-12,21H,13-14H2;1-15H;8-13H,7H2,1-6H3;5-8H,4,9-10H2,1-3H3,(H,21,22,23);5-8,13H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);14*1H4/q;2*+1;;;;;;;;;;;;;;;;;;;;/p-2
• InChIKey: BNXGBFMIZYWYMB-UHFFFAOYSA-L
• XLogP: 42.59
• TPSA: 353.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2605.56
LogP ≤ 5	42.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium (CID 157407598) is 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C)c1ccc(C(C)C)cc1.CCC(C)(C)C(=O)OC(C)c1ccc2cc3ccccc3cc2c1.CCC(C)(C)c1ccc(C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)c1ccc(O)c(C(=O)OC)c1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is BNXGBFMIZYWYMB-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H24O2.C20H17OS.C18H15S.C17H26O2.C16H20F2O7S.C12H16O3.2C10H14O.C9H13F5O5S.14CH4/c1-5-22(3,4)21(23)24-15(2)16-10-11-19-13-17-8-6-7-9-18(17)14-20(19)12-16;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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-17(5,6)16(18)19-13(4)15-10-8-14(9-11-15)12(2)3;1-4-15(2,3)12-7-5-11(6-8-12)13(19)24-9-10-25-14(20)16(17,18)26(21,22)23;1-4-8(2)9-5-6-11(13)10(7-9)12(14)15-3;2*1-3-8(2)9-4-6-10(11)7-5-9;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18;;;;;;;;;;;;;;/h6-15H,5H2,1-4H3;1-12,21H,13-14H2;1-15H;8-13H,7H2,1-6H3;5-8H,4,9-10H2,1-3H3,(H,21,22,23);5-8,13H,4H2,1-3H3;2*4-8,11H,3H2,1-2H3;5H,4H2,1-3H3,(H,16,17,18);14*1H4/q;2*+1;;;;;;;;;;;;;;;;;;;;/p-2.

What are the key properties of 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium?

1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 2605.56 g/mol, XLogP of 42.59, 35 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-anthracen-2-ylethyl 2,2-dimethylbutanoate;bis(4-butan-2-ylphenol);2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;1,1-difluoro-2-[2-[4-(2-methylbutan-2-yl)benzoyl]oxyethoxy]-2-oxoethanesulfonate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;methane;methyl 5-butan-2-yl-2-hydroxybenzoate;1-(4-propan-2-ylphenyl)ethyl 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 157407598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).