2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate

C76H110F3NO12S2 — CID 160883316

About 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate (PubChem CID 160883316) has the molecular formula C76H110F3NO12S2 and a molecular weight of 1350.84 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate
• PubChem CID: 160883316
• Molecular Formula: C76H110F3NO12S2
• Molecular Weight: 1350.84 g/mol
• Exact Mass: 1349.74
• IUPAC Name: 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate
• SMILES: C.CCC(C)(C)C(=O)OC(C)(C)C1CCNCC1.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)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13S.C14H27NO2.C12H22O2.C11H16O.CH4/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;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-6-5-7-10(12)8-9;/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,15H,6-10H2,1-5H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;1H4/q;+1;;;;/p-1
• InChIKey: SNHREYQNEDTIMK-UHFFFAOYSA-M
• XLogP: 18.81
• TPSA: 194.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1350.84
LogP ≤ 5	18.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate?

The IUPAC name of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate (CID 160883316) is 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate.

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

The canonical SMILES for 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate is C.CCC(C)(C)C(=O)OC(C)(C)C1CCNCC1.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)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate?

The InChIKey is SNHREYQNEDTIMK-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13S.C14H27NO2.C12H22O2.C11H16O.CH4/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;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-4-11(2,3)9-6-5-7-10(12)8-9;/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;11,15H,6-10H2,1-5H3;5-9H2,1-4H3;5-8,12H,4H2,1-3H3;1H4/q;+1;;;;/p-1.

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

2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1350.84 g/mol, XLogP of 18.81, 17 rotatable bonds, 2 hydrogen bond donors, and 13 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;methane;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2-piperidin-4-ylpropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160883316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).