3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)

C114H127F6IO16S2 — CID 157319662

IUPAC3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc(C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])cc1.CC(C)C(OC(=O)c1cc(C(C)(C)C)c(OC(C)(C)C)c(C(C)(C)C)c1)C(F)(F)C(=O)[O-].O=C(OC(C1CCCCC1)C(F)(F)C(=O)[O-])c1ccc(OC2CCCCO2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H38F2O5.C21H26F2O6.C20H26F2O5.2C18H15S.C12H10I/c1-14(2)19(25(26,27)21(29)30)31-20(28)15-12-16(22(3,4)5)18(32-24(9,10)11)17(13-15)23(6,7)8;22-21(23,20(25)26)18(14-6-2-1-3-7-14)29-19(24)15-9-11-16(12-10-15)28-17-8-4-5-13-27-17;1-19(2,3)27-15-11-9-14(10-12-15)17(23)26-16(20(21,22)18(24)25)13-7-5-4-6-8-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h12-14,19H,1-11H3,(H,29,30);9-12,14,17-18H,1-8,13H2,(H,25,26);9-13,16H,4-8H2,1-3H3,(H,24,25);2*1-15H;1-10H/q;;;3*+1/p-3
InChIKeyBDZXQHDHSVLXSZ-UHFFFAOYSA-K
MW2058.28 g/mol
LogP20.84
Rot. Bonds27

About 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)

3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium) (PubChem CID 157319662) has the molecular formula C114H127F6IO16S2 and a molecular weight of 2058.28 g/mol. Its IUPAC name is 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium).

Molecular Properties

Compound Name3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)
PubChem CID157319662
Molecular FormulaC114H127F6IO16S2
Molecular Weight2058.28 g/mol
Exact Mass2056.75
IUPAC Name3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)
SMILESCC(C)(C)Oc1ccc(C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])cc1.CC(C)C(OC(=O)c1cc(C(C)(C)C)c(OC(C)(C)C)c(C(C)(C)C)c1)C(F)(F)C(=O)[O-].O=C(OC(C1CCCCC1)C(F)(F)C(=O)[O-])c1ccc(OC2CCCCO2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H38F2O5.C21H26F2O6.C20H26F2O5.2C18H15S.C12H10I/c1-14(2)19(25(26,27)21(29)30)31-20(28)15-12-16(22(3,4)5)18(32-24(9,10)11)17(13-15)23(6,7)8;22-21(23,20(25)26)18(14-6-2-1-3-7-14)29-19(24)15-9-11-16(12-10-15)28-17-8-4-5-13-27-17;1-19(2,3)27-15-11-9-14(10-12-15)17(23)26-16(20(21,22)18(24)25)13-7-5-4-6-8-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h12-14,19H,1-11H3,(H,29,30);9-12,14,17-18H,1-8,13H2,(H,25,26);9-13,16H,4-8H2,1-3H3,(H,24,25);2*1-15H;1-10H/q;;;3*+1/p-3
InChIKeyBDZXQHDHSVLXSZ-UHFFFAOYSA-K
XLogP20.84
TPSA236.21 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002058.28
LogP ≤ 520.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

Analyze 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)?
The IUPAC name of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium) (CID 157319662) is 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium).
What is the SMILES notation for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)?
The canonical SMILES for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium) is CC(C)(C)Oc1ccc(C(=O)OC(C2CCCCC2)C(F)(F)C(=O)[O-])cc1.CC(C)C(OC(=O)c1cc(C(C)(C)C)c(OC(C)(C)C)c(C(C)(C)C)c1)C(F)(F)C(=O)[O-].O=C(OC(C1CCCCC1)C(F)(F)C(=O)[O-])c1ccc(OC2CCCCO2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)?
The InChIKey is BDZXQHDHSVLXSZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C25H38F2O5.C21H26F2O6.C20H26F2O5.2C18H15S.C12H10I/c1-14(2)19(25(26,27)21(29)30)31-20(28)15-12-16(22(3,4)5)18(32-24(9,10)11)17(13-15)23(6,7)8;22-21(23,20(25)26)18(14-6-2-1-3-7-14)29-19(24)15-9-11-16(12-10-15)28-17-8-4-5-13-27-17;1-19(2,3)27-15-11-9-14(10-12-15)17(23)26-16(20(21,22)18(24)25)13-7-5-4-6-8-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h12-14,19H,1-11H3,(H,29,30);9-12,14,17-18H,1-8,13H2,(H,25,26);9-13,16H,4-8H2,1-3H3,(H,24,25);2*1-15H;1-10H/q;;;3*+1/p-3.
What are the key properties of 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium)?
3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium) has a molecular weight of 2058.28 g/mol, XLogP of 20.84, 27 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2,2-difluoro-3-[4-[(2-methylpropan-2-yl)oxy]benzoyl]oxypropanoate;3-cyclohexyl-2,2-difluoro-3-[4-(oxan-2-yloxy)benzoyl]oxypropanoate;3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxy]benzoyl]oxy-2,2-difluoro-4-methylpentanoate;diphenyliodanium;bis(triphenylsulfanium) is sourced from PubChem (CID 157319662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).