bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium

C80H90F10O18S4 — CID 159343019

About bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium

bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium (PubChem CID 159343019) has the molecular formula C80H90F10O18S4 and a molecular weight of 1657.83 g/mol. Its IUPAC name is bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium.

Molecular Properties

• Compound Name: bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium
• PubChem CID: 159343019
• Molecular Formula: C80H90F10O18S4
• Molecular Weight: 1657.83 g/mol
• Exact Mass: 1656.49
• IUPAC Name: bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium
• SMILES: CC(C)(C)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-]
• InChI: InChI=1S/C34H37O3S.C22H21OS.2C12H17F5O7S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-22(2,3)23-16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3;4-15H,1-3H3;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2
• InChIKey: LGJGXDPQNWYMPU-UHFFFAOYSA-L
• XLogP: 19.11
• TPSA: 256.52 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1657.83
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium?

The IUPAC name of bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium (CID 159343019) is bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium.

What is the SMILES notation for bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium?

The canonical SMILES for bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium is CC(C)(C)Oc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.CC(OCCOC1CCC(c2ccccc2)CC1)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OCCC(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].

What is the InChIKey of bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium?

The InChIKey is LGJGXDPQNWYMPU-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H37O3S.C22H21OS.2C12H17F5O7S/c1-27(35-25-26-36-30-19-17-29(18-20-30)28-11-5-2-6-12-28)37-31-21-23-34(24-22-31)38(32-13-7-3-8-14-32)33-15-9-4-10-16-33;1-22(2,3)23-16-12-14-17(15-13-16)24-20-10-6-4-8-18(20)19-9-5-7-11-21(19)24;2*1-4-10(2,3)9(19)23-6-5-7(18)24-8(11(13,14)15)12(16,17)25(20,21)22/h2-16,21-24,27,29-30H,17-20,25-26H2,1H3;4-15H,1-3H3;2*8H,4-6H2,1-3H3,(H,20,21,22)/q2*+1;;/p-2.

What are the key properties of bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium?

bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium has a molecular weight of 1657.83 g/mol, XLogP of 19.11, 29 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[3-(2,2-dimethylbutanoyloxy)propanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonate);diphenyl-[4-[1-[2-(4-phenylcyclohexyl)oxyethoxy]ethoxy]phenyl]sulfanium;5-[4-[(2-methylpropan-2-yl)oxy]phenyl]dibenzothiophen-5-ium is sourced from PubChem (CID 159343019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).