bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate

C113H172F6N2O18S3 — CID 159596030

About bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate

bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate (PubChem CID 159596030) has the molecular formula C113H172F6N2O18S3 and a molecular weight of 2056.80 g/mol. Its IUPAC name is bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate
• PubChem CID: 159596030
• Molecular Formula: C113H172F6N2O18S3
• Molecular Weight: 2056.80 g/mol
• Exact Mass: 2055.17
• IUPAC Name: bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F
• InChI: InChI=1S/C26H29O2S.C20H24O2.C17H21NO6.C15H22O2.2C10H14O.C3F6NO4S2.12CH4/c1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;/h5-18H,4,19-20H2,1-3H3;6-15H,5H2,1-4H3;9-10,12-13H,4-7H2,1-3H3;7-10,12H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3;;12*1H4/q+1;;;;;;-1
• InChIKey: MKVVYFIBJYIKJG-UHFFFAOYSA-N
• XLogP: 31.38
• TPSA: 304.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2056.80
LogP ≤ 5	31.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate?

The IUPAC name of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate (CID 159596030) is bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate.

What is the SMILES notation for bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate?

The canonical SMILES for bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)c1ccc(-c2ccccc2)cc1.CCC(C)(C)C(=O)OC(C)c1ccc(C)cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3(C#N)C2.CCC(C)(C)C(=O)OCCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.O=S1(=O)[N-]S(=O)(=O)C(F)(F)C(F)(F)C1(F)F.

What is the InChIKey of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate?

The InChIKey is MKVVYFIBJYIKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29O2S.C20H24O2.C17H21NO6.C15H22O2.2C10H14O.C3F6NO4S2.12CH4/c1-4-26(2,3)25(27)28-20-19-21-15-17-24(18-16-21)29(22-11-7-5-8-12-22)23-13-9-6-10-14-23;1-5-20(3,4)19(21)22-15(2)16-11-13-18(14-12-16)17-9-7-6-8-10-17;1-4-16(2,3)14(20)22-7-11(19)23-12-9-5-10-13(12)24-15(21)17(10,6-9)8-18;1-6-15(4,5)14(16)17-12(3)13-9-7-11(2)8-10-13;2*1-3-8(2)9-4-6-10(11)7-5-9;4-1(5)2(6,7)15(11,12)10-16(13,14)3(1,8)9;;;;;;;;;;;;/h5-18H,4,19-20H2,1-3H3;6-15H,5H2,1-4H3;9-10,12-13H,4-7H2,1-3H3;7-10,12H,6H2,1-5H3;2*4-8,11H,3H2,1-2H3;;12*1H4/q+1;;;;;;-1;;;;;;;;;;;;.

What are the key properties of bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate?

bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate has a molecular weight of 2056.80 g/mol, XLogP of 31.38, 26 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-butan-2-ylphenol);[2-[(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[4-[2-(2,2-dimethylbutanoyloxy)ethyl]phenyl]-diphenylsulfanium;4,4,5,5,6,6-hexafluoro-1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;methane;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-(4-phenylphenyl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 159596030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).