2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium

C60H80F2O10S2 — CID 157063173

About 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium

2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium (PubChem CID 157063173) has the molecular formula C60H80F2O10S2 and a molecular weight of 1063.42 g/mol. Its IUPAC name is 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium.

Molecular Properties

• Compound Name: 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium
• PubChem CID: 157063173
• Molecular Formula: C60H80F2O10S2
• Molecular Weight: 1063.42 g/mol
• Exact Mass: 1062.52
• IUPAC Name: 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium
• SMILES: CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(C)OC(=O)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1OC(C)(C)C(=O)OC1(C(C)(C)C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C41H53O3S.C19H28F2O7S/c1-27-20-34(45(32-16-12-10-13-17-32)33-18-14-11-15-19-33)26-35(38(2,3)4)36(27)43-40(8,9)37(42)44-41(39(5,6)7)30-22-28-21-29(24-30)25-31(41)23-28;1-16(2,17(3,4)28-15(23)19(20,21)29(24,25)26)27-14(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h10-20,26,28-31H,21-25H2,1-9H3;11-13H,5-10H2,1-4H3,(H,24,25,26)/q+1;/p-1
• InChIKey: ABOFPBXPTGXUSC-UHFFFAOYSA-M
• XLogP: 13.31
• TPSA: 145.33 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.42
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium?

The IUPAC name of 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium (CID 157063173) is 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium.

What is the SMILES notation for 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium?

The canonical SMILES for 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium is CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(C)OC(=O)C(F)(F)S(=O)(=O)[O-].Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C(C)(C)C)c1OC(C)(C)C(=O)OC1(C(C)(C)C)C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium?

The InChIKey is ABOFPBXPTGXUSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H53O3S.C19H28F2O7S/c1-27-20-34(45(32-16-12-10-13-17-32)33-18-14-11-15-19-33)26-35(38(2,3)4)36(27)43-40(8,9)37(42)44-41(39(5,6)7)30-22-28-21-29(24-30)25-31(41)23-28;1-16(2,17(3,4)28-15(23)19(20,21)29(24,25)26)27-14(22)18-8-11-5-12(9-18)7-13(6-11)10-18/h10-20,26,28-31H,21-25H2,1-9H3;11-13H,5-10H2,1-4H3,(H,24,25,26)/q+1;/p-1.

What are the key properties of 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium?

2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium has a molecular weight of 1063.42 g/mol, XLogP of 13.31, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(adamantane-1-carbonyloxy)-2,3-dimethylbutan-2-yl]oxy-1,1-difluoro-2-oxoethanesulfonate;[3-tert-butyl-4-[1-[(2-tert-butyl-2-adamantyl)oxy]-2-methyl-1-oxopropan-2-yl]oxy-5-methylphenyl]-diphenylsulfanium is sourced from PubChem (CID 157063173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).