1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium

C76H93F6NO13S2 — CID 158699252

About 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium

1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium (PubChem CID 158699252) has the molecular formula C76H93F6NO13S2 and a molecular weight of 1406.70 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium
• PubChem CID: 158699252
• Molecular Formula: C76H93F6NO13S2
• Molecular Weight: 1406.70 g/mol
• Exact Mass: 1405.60
• IUPAC Name: 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C)CCCC2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C18H23F3O9S.C18H12F3S.C16H24O.C14H21NO2.C10H14O/c1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;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;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-12H;7-10,13H,4-6,11-12H2,1-3H3;7-10H,6H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
• InChIKey: IHIDJSOBILYRLD-UHFFFAOYSA-M
• XLogP: 17.47
• TPSA: 204.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.70
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

The IUPAC name of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium (CID 158699252) is 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium.

What is the SMILES notation for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

The canonical SMILES for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;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)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C)CCCC2)cc1.Fc1ccc([S+](c2ccc(F)cc2)c2ccc(F)cc2)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

The InChIKey is IHIDJSOBILYRLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O9S.C18H12F3S.C16H24O.C14H21NO2.C10H14O/c1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;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;1-4-13(2)14-7-9-15(10-8-14)17-16(3)11-5-6-12-16;1-6-13(2,3)12(16)17-14(4,5)11-7-9-15-10-8-11;1-3-8(2)9-4-6-10(11)7-5-9/h7-13H,4-6H2,1-3H3,(H,25,26,27);1-12H;7-10,13H,4-6,11-12H2,1-3H3;7-10H,6H2,1-5H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.

What are the key properties of 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium?

1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium has a molecular weight of 1406.70 g/mol, XLogP of 17.47, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-pyridin-4-ylpropan-2-yl 2,2-dimethylbutanoate;tris(4-fluorophenyl)sulfanium is sourced from PubChem (CID 158699252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).