[2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium

C83H105F5O21S3 — CID 158062527

About [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium

[2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium (PubChem CID 158062527) has the molecular formula C83H105F5O21S3 and a molecular weight of 1629.92 g/mol. Its IUPAC name is [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium.

Molecular Properties

• Compound Name: [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
• PubChem CID: 158062527
• Molecular Formula: C83H105F5O21S3
• Molecular Weight: 1629.92 g/mol
• Exact Mass: 1628.62
• IUPAC Name: [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
• SMILES: CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC(c1ccc(OC(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C29H40O6.C18H15S.C15H22O7S.C12H16O3.C9H13F5O5S/c1-10-29(8,9)26(31)32-19-24(30)33-25(20-11-15-22(16-12-20)34-27(2,3)4)21-13-17-23(18-14-21)35-28(5,6)7;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h11-18,25H,10,19H2,1-9H3;1-15H;8-10,12-13H,4-7H2,1-3H3;5-8,13H,4H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;+1;;;/p-1
• InChIKey: FKUYWKXBXUYSNT-UHFFFAOYSA-M
• XLogP: 17.22
• TPSA: 297.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1629.92
LogP ≤ 5	17.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The IUPAC name of [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium (CID 158062527) is [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium.

What is the SMILES notation for [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The canonical SMILES for [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium is CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCC(=O)OC(c1ccc(OC(C)(C)C)cc1)c1ccc(OC(C)(C)C)cc1.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)Oc1ccc(O)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?

The InChIKey is FKUYWKXBXUYSNT-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H40O6.C18H15S.C15H22O7S.C12H16O3.C9H13F5O5S/c1-10-29(8,9)26(31)32-19-24(30)33-25(20-11-15-22(16-12-20)34-27(2,3)4)21-13-17-23(18-14-21)35-28(5,6)7;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-15(2,3)14(17)20-7-11(16)21-12-8-5-9-10(6-8)23(18,19)22-13(9)12;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h11-18,25H,10,19H2,1-9H3;1-15H;8-10,12-13H,4-7H2,1-3H3;5-8,13H,4H2,1-3H3;5H,4H2,1-3H3,(H,16,17,18)/q;+1;;;/p-1.

What are the key properties of [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium?

[2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium has a molecular weight of 1629.92 g/mol, XLogP of 17.22, 25 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[bis[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium is sourced from PubChem (CID 158062527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).