3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)

C214H226F12O21S6 — CID 157417295

About 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium) (PubChem CID 157417295) has the molecular formula C214H226F12O21S6 and a molecular weight of 3554.52 g/mol. Its IUPAC name is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)
• PubChem CID: 157417295
• Molecular Formula: C214H226F12O21S6
• Molecular Weight: 3554.52 g/mol
• Exact Mass: 3551.47
• IUPAC Name: 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)
• SMILES: CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/3C22H23S.2C20H22F2O4.3C18H15S.C17H24F2O4.C13H18F2O3.2C12H16F2O3/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;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;2*13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6/h3*4-17H,1-3H3;2*1-5,12-14,16H,6-11H2,(H,23,24);3*1-15H;9-13H,3-8H2,1-2H3,(H,20,21);7-10,16H,1-6H2,(H,17,18);2*6-9,17H,1-5H2,(H,15,16)/q3*+1;;;3*+1;;;;/p-6
• InChIKey: BOZRIGLZDDTCJT-UHFFFAOYSA-H
• XLogP: 42.55
• TPSA: 380.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3554.52
LogP ≤ 5	42.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)?

The IUPAC name of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium) (CID 157417295) is 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium).

What is the SMILES notation for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)?

The canonical SMILES for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium) 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.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C(O)C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)?

The InChIKey is BOZRIGLZDDTCJT-UHFFFAOYSA-H. The full InChI is InChI=1S/3C22H23S.2C20H22F2O4.3C18H15S.C17H24F2O4.C13H18F2O3.2C12H16F2O3/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;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;14-13(15,11(17)18)10(16)12-4-7-1-8(5-12)3-9(2-7)6-12;2*13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6/h3*4-17H,1-3H3;2*1-5,12-14,16H,6-11H2,(H,23,24);3*1-15H;9-13H,3-8H2,1-2H3,(H,20,21);7-10,16H,1-6H2,(H,17,18);2*6-9,17H,1-5H2,(H,15,16)/q3*+1;;;3*+1;;;;/p-6.

What are the key properties of 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium)?

3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium) has a molecular weight of 3554.52 g/mol, XLogP of 42.55, 40 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);3-(1-adamantyl)-2,2-difluoro-3-hydroxypropanoate;tris((4-tert-butylphenyl)-diphenylsulfanium);bis(2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate);tris(triphenylsulfanium) is sourced from PubChem (CID 157417295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).