[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

C153H187F14O36S7-7 — CID 158614625

About [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate

[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (PubChem CID 158614625) has the molecular formula C153H187F14O36S7-7 and a molecular weight of 3092.58 g/mol. Its IUPAC name is [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate.

Molecular Properties

• Compound Name: [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
• PubChem CID: 158614625
• Molecular Formula: C153H187F14O36S7-7
• Molecular Weight: 3092.58 g/mol
• Exact Mass: 3090.07
• IUPAC Name: [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
• SMILES: CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CC(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CCCCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CCCc1ccc(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(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1
• InChI: InChI=1S/2C23H30F2O5S.3C22H28F2O5S.C21H26F2O5S.C20H24F2O6S/c1-20(2,3)17-4-6-18(7-5-17)22-11-15-8-16(12-22)10-21(9-15,13-22)14-28-19(26)23(24,25)31-30-29-27;1-2-3-4-16-5-7-19(8-6-16)22-12-17-9-18(13-22)11-21(10-17,14-22)15-28-20(26)23(24,25)31-30-29-27;1-13-4-14(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;1-14(2)17-3-5-18(6-4-17)21-10-15-7-16(11-21)9-20(8-15,12-21)13-27-19(25)22(23,24)30-29-28-26;1-2-3-15-4-6-18(7-5-15)21-11-16-8-17(12-21)10-20(9-16,13-21)14-27-19(25)22(23,24)30-29-28-26;1-13-3-4-17(14(2)5-13)20-9-15-6-16(10-20)8-19(7-15,11-20)12-26-18(24)21(22,23)29-28-27-25;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/h4-7,15-16,27H,8-14H2,1-3H3;5-8,17-18,27H,2-4,9-15H2,1H3;4-5,16-17,26H,6-12H2,1-3H3;3-6,14-16,26H,7-13H2,1-2H3;4-7,16-17,26H,2-3,8-14H2,1H3;3-5,15-16,25H,6-12H2,1-2H3;2-5,13-14,24H,6-12H2,1H3/p-7
• InChIKey: HXFWUUQSTGOCQQ-UHFFFAOYSA-G
• XLogP: 30.99
• TPSA: 483.97 Ų
• H-Bond Acceptors: 43
• Rotatable Bonds: 56
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3092.58
LogP ≤ 5	30.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	43

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'}

Frequently Asked Questions

What is the IUPAC name of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The IUPAC name of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate (CID 158614625) is [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 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-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The canonical SMILES for [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CC(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CCCCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.CCCc1ccc(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(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c(C)c1.

What is the InChIKey of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

The InChIKey is HXFWUUQSTGOCQQ-UHFFFAOYSA-G. The full InChI is InChI=1S/2C23H30F2O5S.3C22H28F2O5S.C21H26F2O5S.C20H24F2O6S/c1-20(2,3)17-4-6-18(7-5-17)22-11-15-8-16(12-22)10-21(9-15,13-22)14-28-19(26)23(24,25)31-30-29-27;1-2-3-4-16-5-7-19(8-6-16)22-12-17-9-18(13-22)11-21(10-17,14-22)15-28-20(26)23(24,25)31-30-29-27;1-13-4-14(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;1-14(2)17-3-5-18(6-4-17)21-10-15-7-16(11-21)9-20(8-15,12-21)13-27-19(25)22(23,24)30-29-28-26;1-2-3-15-4-6-18(7-5-15)21-11-16-8-17(12-21)10-20(9-16,13-21)14-27-19(25)22(23,24)30-29-28-26;1-13-3-4-17(14(2)5-13)20-9-15-6-16(10-20)8-19(7-15,11-20)12-26-18(24)21(22,23)29-28-27-25;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/h4-7,15-16,27H,8-14H2,1-3H3;5-8,17-18,27H,2-4,9-15H2,1H3;4-5,16-17,26H,6-12H2,1-3H3;3-6,14-16,26H,7-13H2,1-2H3;4-7,16-17,26H,2-3,8-14H2,1H3;3-5,15-16,25H,6-12H2,1-2H3;2-5,13-14,24H,6-12H2,1H3/p-7.

What are the key properties of [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate?

[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate has a molecular weight of 3092.58 g/mol, XLogP of 30.99, 56 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(2,4,6-trimethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate is sourced from PubChem (CID 158614625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).