2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)

C128H132F8O24S8 — CID 157134033

IUPAC2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H23S.3C19H17S.C14H20F2O6S.C13H18F2O5S.C12H14F2O6S.C10H10F2O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4-17H,1-3H3;3*2-15H,1H3;9-10,17H,1-8H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyAJKIMNFGKAANJQ-UHFFFAOYSA-J
MW2462.96 g/mol
LogP24.91
Rot. Bonds27

About 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)

2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium) (PubChem CID 157134033) has the molecular formula C128H132F8O24S8 and a molecular weight of 2462.96 g/mol. Its IUPAC name is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium).

Molecular Properties

Compound Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)
PubChem CID157134033
Molecular FormulaC128H132F8O24S8
Molecular Weight2462.96 g/mol
Exact Mass2460.67
IUPAC Name2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-]
InChIInChI=1S/C22H23S.3C19H17S.C14H20F2O6S.C13H18F2O5S.C12H14F2O6S.C10H10F2O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4-17H,1-3H3;3*2-15H,1H3;9-10,17H,1-8H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4
InChIKeyAJKIMNFGKAANJQ-UHFFFAOYSA-J
XLogP24.91
TPSA397.60 Ų
H-Bond Donors1
H-Bond Acceptors24
Rotatable Bonds27
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002462.96
LogP ≤ 524.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1024

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 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium) 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 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)?
The IUPAC name of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium) (CID 157134033) is 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium).
What is the SMILES notation for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)?
The canonical SMILES for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C(OCC12CC3CC(CC(CO)(C3)C1)C2)C(F)(F)S(=O)(=O)[O-].O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C3)C2.O=C1OC2C3CC(CC13)C2OC(=O)C(F)(F)S(=O)(=O)[O-].
What is the InChIKey of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)?
The InChIKey is AJKIMNFGKAANJQ-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H23S.3C19H17S.C14H20F2O6S.C13H18F2O5S.C12H14F2O6S.C10H10F2O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;3*1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;15-14(16,23(19,20)21)11(18)22-8-13-4-9-1-10(5-13)3-12(2-9,6-13)7-17;14-13(15,21(17,18)19)11(16)20-7-12-4-8-1-9(5-12)3-10(2-8)6-12;13-12(14,21(17,18)19)10(16)20-11-3-6-1-7(4-11)9(15)8(2-6)5-11;11-10(12,20(15,16)17)9(14)19-6-3-1-4-5(2-3)8(13)18-7(4)6/h4-17H,1-3H3;3*2-15H,1H3;9-10,17H,1-8H2,(H,19,20,21);8-10H,1-7H2,(H,17,18,19);6-8H,1-5H2,(H,17,18,19);3-7H,1-2H2,(H,15,16,17)/q4*+1;;;;/p-4.
What are the key properties of 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)?
2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium) has a molecular weight of 2462.96 g/mol, XLogP of 24.91, 27 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium) is sourced from PubChem (CID 157134033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).