2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate

C78H106F9NO15S3 — CID 167617367

About 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate (PubChem CID 167617367) has the molecular formula C78H106F9NO15S3 and a molecular weight of 1564.88 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate
• PubChem CID: 167617367
• Molecular Formula: C78H106F9NO15S3
• Molecular Weight: 1564.88 g/mol
• Exact Mass: 1563.66
• IUPAC Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OCC[NH+]1CCSCC1.CCC(C)(C)c1ccc(O)cc1.COC(=O)C([O-])(C(F)(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C12H23NO2S.C12H22O2.C11H16O.C5H3F6O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-12(2,3)11(14)15-8-5-13-6-9-16-10-7-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-14-2(12)3(13,4(6,7)8)5(9,10)11/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-10H2,1-3H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;1H3/q;+1;;;;-1
• InChIKey: LXZFLHCUDUBNSQ-UHFFFAOYSA-N
• XLogP: 16.41
• TPSA: 236.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1564.88
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate?

The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate (CID 167617367) is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate.

What is the SMILES notation for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate?

The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OCC[NH+]1CCSCC1.CCC(C)(C)c1ccc(O)cc1.COC(=O)C([O-])(C(F)(F)F)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate?

The InChIKey is LXZFLHCUDUBNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C12H23NO2S.C12H22O2.C11H16O.C5H3F6O3/c1-4-17(2,3)15(24)30-19-8-12-5-13(9-19)7-18(6-12,11-19)16(25)29-14(20(21,22)23)10-31(26,27)28;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-12(2,3)11(14)15-8-5-13-6-9-16-10-7-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-5-7-10(12)8-6-9;1-14-2(12)3(13,4(6,7)8)5(9,10)11/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;4-10H2,1-3H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;1H3/q;+1;;;;-1.

What are the key properties of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate?

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate has a molecular weight of 1564.88 g/mol, XLogP of 16.41, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,1,1,3,3,3-hexafluoro-2-methoxycarbonylpropan-2-olate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-thiomorpholin-4-ium-4-ylethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 167617367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).