tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

C122H148F6O21S6 — CID 158585754

IUPACtris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/3C22H23S.2C19H28F2O7S.C18H26F2O7S/c3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25/h3*4-17H,1-3H3;2*12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25)/q3*+1;;;/p-3
InChIKeyHTUOGPNDYSYIKV-UHFFFAOYSA-K
MW2256.89 g/mol
LogP26.81
Rot. Bonds30

About tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate

tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 158585754) has the molecular formula C122H148F6O21S6 and a molecular weight of 2256.89 g/mol. Its IUPAC name is tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Nametris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
PubChem CID158585754
Molecular FormulaC122H148F6O21S6
Molecular Weight2256.89 g/mol
Exact Mass2254.87
IUPAC Nametris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2
InChIInChI=1S/3C22H23S.2C19H28F2O7S.C18H26F2O7S/c3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25/h3*4-17H,1-3H3;2*12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25)/q3*+1;;;/p-3
InChIKeyHTUOGPNDYSYIKV-UHFFFAOYSA-K
XLogP26.81
TPSA329.40 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002256.89
LogP ≤ 526.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate 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 tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate (CID 158585754) is tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)(C)C(=O)OC12CC3CC(CC(COC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2.
What is the InChIKey of tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is HTUOGPNDYSYIKV-UHFFFAOYSA-K. The full InChI is InChI=1S/3C22H23S.2C19H28F2O7S.C18H26F2O7S/c3*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)15(23)27-11-19(20,21)29(24,25)26;1-4-16(2,3)14(22)28-18-8-12-5-13(9-18)7-17(6-12,10-18)11-27-15(23)19(20,21)29(24,25)26;1-3-11(2)14(21)27-17-7-12-4-13(8-17)6-16(5-12,9-17)15(22)26-10-18(19,20)28(23,24)25/h3*4-17H,1-3H3;2*12-13H,4-11H2,1-3H3,(H,24,25,26);11-13H,3-10H2,1-2H3,(H,23,24,25)/q3*+1;;;/p-3.
What are the key properties of tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate?
tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 2256.89 g/mol, XLogP of 26.81, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tris((4-tert-butylphenyl)-diphenylsulfanium);1,1-difluoro-2-[3-(2-methylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 158585754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).