1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene

C80H96F6O10S2 — CID 157194899

About 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene

1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene (PubChem CID 157194899) has the molecular formula C80H96F6O10S2 and a molecular weight of 1395.76 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene
• PubChem CID: 157194899
• Molecular Formula: C80H96F6O10S2
• Molecular Weight: 1395.76 g/mol
• Exact Mass: 1394.63
• IUPAC Name: 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene
• SMILES: C1=CC=[SH+](C2c3ccccc3Oc3ccccc32)C=C1.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(CC)CCCC2)cc1
• InChI: InChI=1S/C21H28F6O7S.C18H14OS.C17H26O.C14H14.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-6-12-20(13-7-1)18-14-8-2-4-10-16(14)19-17-11-5-3-9-15(17)18;1-4-14(3)15-8-10-16(11-9-15)18-17(5-2)12-6-7-13-17;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13,18H;8-11,14H,4-7,12-13H2,1-3H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3
• InChIKey: AQDAZVBUDJNRHX-UHFFFAOYSA-N
• XLogP: 20.64
• TPSA: 148.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1395.76
LogP ≤ 5	20.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene?

The IUPAC name of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene (CID 157194899) is 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene.

What is the SMILES notation for 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene?

The canonical SMILES for 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene is C1=CC=[SH+](C2c3ccccc3Oc3ccccc32)C=C1.CC1c2cccc3cccc(c23)C1C.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])(C(F)(F)F)C(F)(F)F)(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(CC)CCCC2)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene?

The InChIKey is AQDAZVBUDJNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F6O7S.C18H14OS.C17H26O.C14H14.C10H14O/c1-4-16(2,3)14(28)33-18-8-12-5-13(9-18)7-17(6-12,10-18)15(29)34-19(20(22,23)24,21(25,26)27)11-35(30,31)32;1-6-12-20(13-7-1)18-14-8-2-4-10-16(14)19-17-11-5-3-9-15(17)18;1-4-14(3)15-8-10-16(11-9-15)18-17(5-2)12-6-7-13-17;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-3-8(2)9-4-6-10(11)7-5-9/h12-13H,4-11H2,1-3H3,(H,30,31,32);1-13,18H;8-11,14H,4-7,12-13H2,1-3H3;3-10H,1-2H3;4-8,11H,3H2,1-2H3.

What are the key properties of 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene?

1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene has a molecular weight of 1395.76 g/mol, XLogP of 20.64, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-ethylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;9-thiopyran-1-yl-9H-xanthene is sourced from PubChem (CID 157194899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).