[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C102H123F10O28S5-5 — CID 158435903

IUPAC[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1CCC(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)CC1.COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1.Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(OC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C22H28F2O5S.C21H24F2O7S.C20H24F2O6S.C20H30F2O5S.C19H22F2O5S/c1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)30-29-28-26;1-13-2-4-16(5-3-13)17(24)28-20-9-14-6-15(10-20)8-19(7-14,11-20)12-27-18(25)21(22,23)31-30-29-26;1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)29-28-27-24;1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)28-27-26-24;1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)24-16(22)19(20,21)27-26-25-23/h4-5,16-17,26H,6-12H2,1-3H3;2-5,14-15,26H,6-12H2,1H3;2-5,13-14,24H,6-12H2,1H3;13-16,24H,2-12H2,1H3;2-5,13-14,23H,6-11H2,1H3/p-5
InChIKeyHCFHFKQYHXYAEF-UHFFFAOYSA-I
MW2147.39 g/mol
LogP19.50
Rot. Bonds36

About [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 158435903) has the molecular formula C102H123F10O28S5-5 and a molecular weight of 2147.39 g/mol. Its IUPAC name is [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

Compound Name[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
PubChem CID158435903
Molecular FormulaC102H123F10O28S5-5
Molecular Weight2147.39 g/mol
Exact Mass2145.67
IUPAC Name[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
SMILESCC1CCC(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)CC1.COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1.Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(OC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1
InChIInChI=1S/C22H28F2O5S.C21H24F2O7S.C20H24F2O6S.C20H30F2O5S.C19H22F2O5S/c1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)30-29-28-26;1-13-2-4-16(5-3-13)17(24)28-20-9-14-6-15(10-20)8-19(7-14,11-20)12-27-18(25)21(22,23)31-30-29-26;1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)29-28-27-24;1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)28-27-26-24;1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)24-16(22)19(20,21)27-26-25-23/h4-5,16-17,26H,6-12H2,1-3H3;2-5,14-15,26H,6-12H2,1H3;2-5,13-14,24H,6-12H2,1H3;13-16,24H,2-12H2,1H3;2-5,13-14,23H,6-11H2,1H3/p-5
InChIKeyHCFHFKQYHXYAEF-UHFFFAOYSA-I
XLogP19.50
TPSA374.63 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002147.39
LogP ≤ 519.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The IUPAC name of [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 158435903) is [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.
What is the SMILES notation for [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The canonical SMILES for [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC1CCC(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)CC1.COc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1cc(C)c(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1.Cc1ccc(C(=O)OC23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(OC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.
What is the InChIKey of [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
The InChIKey is HCFHFKQYHXYAEF-UHFFFAOYSA-I. The full InChI is InChI=1S/C22H28F2O5S.C21H24F2O7S.C20H24F2O6S.C20H30F2O5S.C19H22F2O5S/c1-13-4-14(2)18(15(3)5-13)21-9-16-6-17(10-21)8-20(7-16,11-21)12-27-19(25)22(23,24)30-29-28-26;1-13-2-4-16(5-3-13)17(24)28-20-9-14-6-15(10-20)8-19(7-14,11-20)12-27-18(25)21(22,23)31-30-29-26;1-25-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,11-19)12-26-17(23)20(21,22)29-28-27-24;1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,11-19)12-25-17(23)20(21,22)28-27-26-24;1-12-2-4-15(5-3-12)17-7-13-6-14(8-17)10-18(9-13,11-17)24-16(22)19(20,21)27-26-25-23/h4-5,16-17,26H,6-12H2,1-3H3;2-5,14-15,26H,6-12H2,1H3;2-5,13-14,24H,6-12H2,1H3;13-16,24H,2-12H2,1H3;2-5,13-14,23H,6-11H2,1H3/p-5.
What are the key properties of [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?
[3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 2147.39 g/mol, XLogP of 19.50, 36 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxymethyl]-1-adamantyl] 4-methylbenzoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylcyclohexyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 158435903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).