[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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

C159H189F14O35S7-7 — CID 159705733

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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 (PubChem CID 159705733) has the molecular formula C159H189F14O35S7-7 and a molecular weight of 3150.67 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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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.

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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
• PubChem CID: 159705733
• Molecular Formula: C159H189F14O35S7-7
• Molecular Weight: 3150.67 g/mol
• Exact Mass: 3148.09
• 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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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
• 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.CCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c2c1-c1ccccc1C2.CCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1
• InChI: InChI=1S/C28H30F2O5S.2C23H30F2O5S.2C22H28F2O5S.C21H26F2O5S.C20H24F2O5S/c1-2-19-7-8-23(22-10-20-5-3-4-6-21(20)24(19)22)27-13-17-9-18(14-27)12-26(11-17,15-27)16-33-25(31)28(29,30)36-35-34-32;1-20(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;1-14(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;1-2-14-3-5-17(6-4-14)20-10-15-7-16(11-20)9-19(8-15,12-20)13-26-18(24)21(22,23)29-28-27-25;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/h3-8,17-18,32H,2,9-16H2,1H3;4-7,15-16,27H,8-14H2,1-3H3;5-8,17-18,27H,2-4,9-15H2,1H3;3-6,14-16,26H,7-13H2,1-2H3;4-7,16-17,26H,2-3,8-14H2,1H3;3-6,15-16,25H,2,7-13H2,1H3;2-5,14-15,24H,6-12H2,1H3/p-7
• InChIKey: MYEKIKNFZYXKJT-UHFFFAOYSA-G
• XLogP: 32.45
• TPSA: 474.74 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 57
• Heavy Atoms: 215
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3150.67
LogP ≤ 5	32.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	42

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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?

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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 (CID 159705733) 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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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.

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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?

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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 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.CCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)c2c1-c1ccccc1C2.CCc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)C(F)(F)SOO[O-])(C4)C2)C3)cc1.

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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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?

The InChIKey is MYEKIKNFZYXKJT-UHFFFAOYSA-G. The full InChI is InChI=1S/C28H30F2O5S.2C23H30F2O5S.2C22H28F2O5S.C21H26F2O5S.C20H24F2O5S/c1-2-19-7-8-23(22-10-20-5-3-4-6-21(20)24(19)22)27-13-17-9-18(14-27)12-26(11-17,15-27)16-33-25(31)28(29,30)36-35-34-32;1-20(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;1-14(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;1-2-14-3-5-17(6-4-14)20-10-15-7-16(11-20)9-19(8-15,12-20)13-26-18(24)21(22,23)29-28-27-25;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/h3-8,17-18,32H,2,9-16H2,1H3;4-7,15-16,27H,8-14H2,1-3H3;5-8,17-18,27H,2-4,9-15H2,1H3;3-6,14-16,26H,7-13H2,1-2H3;4-7,16-17,26H,2-3,8-14H2,1H3;3-6,15-16,25H,2,7-13H2,1H3;2-5,14-15,24H,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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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 has a molecular weight of 3150.67 g/mol, XLogP of 32.45, 57 rotatable bonds, 0 hydrogen bond donors, and 42 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-(4-ethyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[3-(4-methylphenyl)-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 is sourced from PubChem (CID 159705733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).