1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C96H131F3O19S2 — CID 158801052

About 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 158801052) has the molecular formula C96H131F3O19S2 and a molecular weight of 1710.21 g/mol. Its IUPAC name is 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
• PubChem CID: 158801052
• Molecular Formula: C96H131F3O19S2
• Molecular Weight: 1710.21 g/mol
• Exact Mass: 1708.87
• IUPAC Name: 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1cc(C)oc(=O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1C.CCC(C)c1ccc(OCOC2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13OS.C17H26O2.C15H28O2.C14H20O3.C12H16O4/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)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3-14(2)15-9-11-17(12-10-15)19-13-18-16-7-5-4-6-8-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-14(4,5)13(16)17-12-8-7-11(15)9(2)10(12)3;1-5-12(3,4)11(14)16-9-6-8(2)15-10(13)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;9-12,14,16H,3-8,13H2,1-2H3;12H,6-11H2,1-5H3;7-8,15H,6H2,1-5H3;6-7H,5H2,1-4H3/q;+1;;;;/p-1
• InChIKey: ITMIWXWTBGHHAO-UHFFFAOYSA-M
• XLogP: 23.06
• TPSA: 266.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.21
LogP ≤ 5	23.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The IUPAC name of 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 158801052) is 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

What is the SMILES notation for 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The canonical SMILES for 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)Oc1cc(C)oc(=O)c1.CCC(C)(C)C(=O)Oc1ccc(O)c(C)c1C.CCC(C)c1ccc(OCOC2CCCCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The InChIKey is ITMIWXWTBGHHAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13OS.C17H26O2.C15H28O2.C14H20O3.C12H16O4/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)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-3-14(2)15-9-11-17(12-10-15)19-13-18-16-7-5-4-6-8-16;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-6-14(4,5)13(16)17-12-8-7-11(15)9(2)10(12)3;1-5-12(3,4)11(14)16-9-6-8(2)15-10(13)7-9/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;9-12,14,16H,3-8,13H2,1-2H3;12H,6-11H2,1-5H3;7-8,15H,6H2,1-5H3;6-7H,5H2,1-4H3/q;+1;;;;/p-1.

What are the key properties of 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1710.21 g/mol, XLogP of 23.06, 24 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(cyclohexyloxymethoxy)benzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-2,3-dimethylphenyl) 2,2-dimethylbutanoate;(2-methyl-6-oxopyran-4-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 158801052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).