1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane

C79H122F6O14S3 — CID 160516608

About 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane (PubChem CID 160516608) has the molecular formula C79H122F6O14S3 and a molecular weight of 1506.02 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane
• PubChem CID: 160516608
• Molecular Formula: C79H122F6O14S3
• Molecular Weight: 1506.02 g/mol
• Exact Mass: 1504.79
• IUPAC Name: 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC1(CC)CCCC1.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H17OS.C15H16F6O8S2.C14H22O2.C12H22O2.C10H14O.8CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-10(3)11(13)14-12(5-2)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h1-12,21H,13-14H2;5-8H,4H2,1-3H3,(H,23,24,25);7-12H,5-6H2,1-4H3;10H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1
• InChIKey: QTSXVVAIPPENDZ-UHFFFAOYSA-M
• XLogP: 23.62
• TPSA: 212.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1506.02
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane?

The IUPAC name of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane (CID 160516608) is 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane.

What is the SMILES notation for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane?

The canonical SMILES for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)Oc1ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])cc1.CCC(C)C(=O)OC1(CC)CCCC1.CCC(C)c1ccc(O)cc1.CCOC(C)Oc1ccc(C(C)CC)cc1.OCCc1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane?

The InChIKey is QTSXVVAIPPENDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H17OS.C15H16F6O8S2.C14H22O2.C12H22O2.C10H14O.8CH4/c21-14-13-15-9-11-16(12-10-15)22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22;1-4-12(2,3)11(22)28-9-5-7-10(8-6-9)29-31(26,27)15(20,21)13(16,17)14(18,19)30(23,24)25;1-5-11(3)13-7-9-14(10-8-13)16-12(4)15-6-2;1-4-10(3)11(13)14-12(5-2)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9;;;;;;;;/h1-12,21H,13-14H2;5-8H,4H2,1-3H3,(H,23,24,25);7-12H,5-6H2,1-4H3;10H,4-9H2,1-3H3;4-8,11H,3H2,1-2H3;8*1H4/q+1;;;;;;;;;;;;/p-1.

What are the key properties of 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane?

1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane has a molecular weight of 1506.02 g/mol, XLogP of 23.62, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;3-[4-(2,2-dimethylbutanoyloxy)phenoxy]sulfonyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2-methylbutanoate;methane is sourced from PubChem (CID 160516608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).