4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium

C73H98F3NO12S2 — CID 161413784

About 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium (PubChem CID 161413784) has the molecular formula C73H98F3NO12S2 and a molecular weight of 1302.71 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
• PubChem CID: 161413784
• Molecular Formula: C73H98F3NO12S2
• Molecular Weight: 1302.71 g/mol
• Exact Mass: 1301.65
• IUPAC Name: 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
• SMILES: 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)OCCS(=O)(=O)[O-])(C3)C2.CCC(C)c1ccc(O)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C19H30O7S.C18H12F3S.C14H21NO2.C12H22O2.C10H14O/c1-4-17(2,3)15(20)26-19-10-13-7-14(11-19)9-18(8-13,12-19)16(21)25-5-6-27(22,23)24;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;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;1-3-8(2)9-4-6-10(11)7-5-9/h13-14H,4-12H2,1-3H3,(H,22,23,24);1-12H;7-10H,6H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
• InChIKey: VVUUPNZEPVHGHW-UHFFFAOYSA-M
• XLogP: 17.09
• TPSA: 195.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1302.71
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	1
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 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

The IUPAC name of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium (CID 161413784) is 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium.

What is the SMILES notation for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

The canonical SMILES for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium is 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)OCCS(=O)(=O)[O-])(C3)C2.CCC(C)c1ccc(O)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

The InChIKey is VVUUPNZEPVHGHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30O7S.C18H12F3S.C14H21NO2.C12H22O2.C10H14O/c1-4-17(2,3)15(20)26-19-10-13-7-14(11-19)9-18(8-13,12-19)16(21)25-5-6-27(22,23)24;19-13-1-7-16(8-2-13)22(17-9-3-14(20)4-10-17)18-11-5-15(21)6-12-18;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;1-3-8(2)9-4-6-10(11)7-5-9/h13-14H,4-12H2,1-3H3,(H,22,23,24);1-12H;7-10H,6H2,1-5H3;5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium has a molecular weight of 1302.71 g/mol, XLogP of 17.09, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 161413784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).