3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)

C148H170F12O19S6+2 — CID 162256749

About 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)

3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) (PubChem CID 162256749) has the molecular formula C148H170F12O19S6+2 and a molecular weight of 2673.35 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
• PubChem CID: 162256749
• Molecular Formula: C148H170F12O19S6+2
• Molecular Weight: 2673.35 g/mol
• Exact Mass: 2671.05
• IUPAC Name: 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
• SMILES: CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)Oc1ccc(O)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C18H13OS.3C18H15S.C16H26O3.C16H26.C15H22F2O2.C11H14O3.2C9H13F5O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h1-13H;3*1-15H;11-12,18H,4-10H2,1-3H3;8-12H,1-7H3;9-12H,3-8H2,1-2H3;4-8,12H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q4*+1;;;;;;/p-2
• InChIKey: ZYRRBBGKDKYKBD-UHFFFAOYSA-L
• XLogP: 37.85
• TPSA: 295.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2673.35
LogP ≤ 5	37.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

The IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) (CID 162256749) is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium).

What is the SMILES notation for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

The canonical SMILES for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) is CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)Oc1ccc(O)cc1.Cc1c(C(C)C)cc(C(C)C)cc1C(C)C.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

The InChIKey is ZYRRBBGKDKYKBD-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H13OS.3C18H15S.C16H26O3.C16H26.C15H22F2O2.C11H14O3.2C9H13F5O5S/c1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-10(2)14-8-15(11(3)4)13(7)16(9-14)12(5)6;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;1-3-8(2)11(13)14-10-6-4-9(12)5-7-10;2*1-4-7(2,3)6(15)19-5(8(10,11)12)9(13,14)20(16,17)18/h1-13H;3*1-15H;11-12,18H,4-10H2,1-3H3;8-12H,1-7H3;9-12H,3-8H2,1-2H3;4-8,12H,3H2,1-2H3;2*5H,4H2,1-3H3,(H,16,17,18)/q4*+1;;;;;;/p-2.

What are the key properties of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)?

3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) has a molecular weight of 2673.35 g/mol, XLogP of 37.85, 32 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(2-(2,2-dimethylbutanoyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate);(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2-methylbutanoate;2-methyl-1,3,5-tri(propan-2-yl)benzene;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium) is sourced from PubChem (CID 162256749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).