[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol

C134H199F8NO23S5 — CID 159231904

About [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol (PubChem CID 159231904) has the molecular formula C134H199F8NO23S5 and a molecular weight of 2504.37 g/mol. Its IUPAC name is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol.

Molecular Properties

• Compound Name: [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
• PubChem CID: 159231904
• Molecular Formula: C134H199F8NO23S5
• Molecular Weight: 2504.37 g/mol
• Exact Mass: 2502.29
• IUPAC Name: [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(O)cc1.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(CC(C)=O)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C29H27O2S.C20H17OS.C16H22O3.C14H20O2.C10H16F2O7S.C10H20O2.C10H14O.C9H12O.C3F6NO4S2.13CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;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;1-5-16(3,4)15(18)19-14(11-12(2)17)13-9-7-6-8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-7(2)8-3-5-9(10)6-4-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;;/h4-22H,3H2,1-2H3;1-12,21H,13-14H2;6-10,14H,5,11H2,1-4H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);7H2,1-6H3;4-8,11H,3H2,1-2H3;3-7,10H,1-2H3;;13*1H4/q2*+1;;;;;;;-1;;;;;;;;;;;;;/p-1
• InChIKey: KSZXMVPXCBVJGM-UHFFFAOYSA-M
• XLogP: 38.15
• TPSA: 375.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2504.37
LogP ≤ 5	38.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?

The IUPAC name of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol (CID 159231904) is [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol.

What is the SMILES notation for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?

The canonical SMILES for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol is C.C.C.C.C.C.C.C.C.C.C.C.C.CC(C)c1ccc(O)cc1.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)C(=O)OC(C)c1ccccc1.CCC(C)(C)C(=O)OC(CC(C)=O)c1ccccc1.CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)S(=O)(=O)[O-].CCC(C)c1ccc(C(=O)Oc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?

The InChIKey is KSZXMVPXCBVJGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H27O2S.C20H17OS.C16H22O3.C14H20O2.C10H16F2O7S.C10H20O2.C10H14O.C9H12O.C3F6NO4S2.13CH4/c1-3-22(2)23-14-16-24(17-15-23)29(30)31-25-18-20-28(21-19-25)32(26-10-6-4-7-11-26)27-12-8-5-9-13-27;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;1-5-16(3,4)15(18)19-14(11-12(2)17)13-9-7-6-8-10-13;1-5-14(3,4)13(15)16-11(2)12-9-7-6-8-10-12;1-4-9(2,3)7(13)18-5-6-19-8(14)10(11,12)20(15,16)17;1-7-10(5,6)8(11)12-9(2,3)4;1-3-8(2)9-4-6-10(11)7-5-9;1-7(2)8-3-5-9(10)6-4-8;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;;/h4-22H,3H2,1-2H3;1-12,21H,13-14H2;6-10,14H,5,11H2,1-4H3;6-11H,5H2,1-4H3;4-6H2,1-3H3,(H,15,16,17);7H2,1-6H3;4-8,11H,3H2,1-2H3;3-7,10H,1-2H3;;13*1H4/q2*+1;;;;;;;-1;;;;;;;;;;;;;/p-1.

What are the key properties of [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol?

[4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol has a molecular weight of 2504.37 g/mol, XLogP of 38.15, 32 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-butan-2-ylbenzoyl)oxyphenyl]-diphenylsulfanium;4-butan-2-ylphenol;tert-butyl 2,2-dimethylbutanoate;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;(3-oxo-1-phenylbutyl) 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate;4-propan-2-ylphenol is sourced from PubChem (CID 159231904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).