tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

C124H161F3O32S7 — CID 161080387

About tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium

tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (PubChem CID 161080387) has the molecular formula C124H161F3O32S7 and a molecular weight of 2445.08 g/mol. Its IUPAC name is tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
• PubChem CID: 161080387
• Molecular Formula: C124H161F3O32S7
• Molecular Weight: 2445.08 g/mol
• Exact Mass: 2442.90
• IUPAC Name: tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
• SMILES: CCC(CC(=O)OCCS(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCC(CC(=O)OCCS(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCC(CC(=O)OCCS(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F
• InChI: InChI=1S/C31H39O2S.C29H29O6S2.C25H24F3O3S.3C13H24O7S/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(30)34-28-20-15-24-25(16-20)37(31,32)35-29(24)28;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;3*1-5-10(20-12(15)13(3,4)6-2)9-11(14)19-7-8-21(16,17)18/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;3-12,15-16H,13-14,17H2,1-2H3;3*10H,5-9H2,1-4H3,(H,16,17,18)/q3*+1;;;/p-3
• InChIKey: UFVHUZIRNPBNEX-UHFFFAOYSA-K
• XLogP: 23.60
• TPSA: 470.13 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 55
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2445.08
LogP ≤ 5	23.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

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

Frequently Asked Questions

What is the IUPAC name of tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

The IUPAC name of tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium (CID 161080387) is tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium.

What is the SMILES notation for tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

The canonical SMILES for tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is CCC(CC(=O)OCCS(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCC(CC(=O)OCCS(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCC(CC(=O)OCCS(=O)(=O)[O-])OC(=O)C(C)(C)CC.CCCCCCCCCCC(=O)Oc1c(C)cc([S+](c2ccccc2)c2ccccc2)cc1C.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OC1C2CC3C1OS(=O)(=O)C3C2.Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1OCC(=O)OCCC(F)(F)F.

What is the InChIKey of tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

The InChIKey is UFVHUZIRNPBNEX-UHFFFAOYSA-K. The full InChI is InChI=1S/C31H39O2S.C29H29O6S2.C25H24F3O3S.3C13H24O7S/c1-4-5-6-7-8-9-10-17-22-30(32)33-31-25(2)23-29(24-26(31)3)34(27-18-13-11-14-19-27)28-20-15-12-16-21-28;1-18-13-23(36(21-9-5-3-6-10-21)22-11-7-4-8-12-22)14-19(2)27(18)33-17-26(30)34-28-20-15-24-25(16-20)37(31,32)35-29(24)28;1-18-15-22(32(20-9-5-3-6-10-20)21-11-7-4-8-12-21)16-19(2)24(18)31-17-23(29)30-14-13-25(26,27)28;3*1-5-10(20-12(15)13(3,4)6-2)9-11(14)19-7-8-21(16,17)18/h11-16,18-21,23-24H,4-10,17,22H2,1-3H3;3-14,20,24-25,28-29H,15-17H2,1-2H3;3-12,15-16H,13-14,17H2,1-2H3;3*10H,5-9H2,1-4H3,(H,16,17,18)/q3*+1;;;/p-3.

What are the key properties of tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium?

tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium has a molecular weight of 2445.08 g/mol, XLogP of 23.60, 55 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[3-(2,2-dimethylbutanoyloxy)pentanoyloxy]ethanesulfonate);[3,5-dimethyl-4-[2-oxo-2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]-diphenylsulfanium;(3,5-dimethyl-4-undecanoyloxyphenyl)-diphenylsulfanium;[4-[2-[(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium is sourced from PubChem (CID 161080387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).