4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

C95H124F4O20S2 — CID 158407655

About 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium

4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (PubChem CID 158407655) has the molecular formula C95H124F4O20S2 and a molecular weight of 1726.14 g/mol. Its IUPAC name is 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

Molecular Properties

• Compound Name: 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
• PubChem CID: 158407655
• Molecular Formula: C95H124F4O20S2
• Molecular Weight: 1726.14 g/mol
• Exact Mass: 1724.81
• IUPAC Name: 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
• SMILES: CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.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)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(O)c2c1C(=O)C=CC2=O.CCC(C)c1ccc(OC2(C)CCCCC2)c(F)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C20H29F3O7S.C18H13OS.C17H25FO.C16H16O5.C14H26O2.C10H16O4/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;1-4-13(2)14-8-9-16(15(18)12-14)19-17(3)10-6-5-7-11-17;1-4-16(2,3)15(20)21-12-8-7-10(18)13-9(17)5-6-11(19)14(12)13;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;8-9,12-13H,4-7,10-11H2,1-3H3;5-8,18H,4H2,1-3H3;11H,6-10H2,1-5H3;7H,4-6H2,1-3H3/q;+1;;;;/p-1
• InChIKey: GYXBNLCRPKCDOF-UHFFFAOYSA-M
• XLogP: 21.54
• TPSA: 287.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.14
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The IUPAC name of 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium (CID 158407655) is 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium.

What is the SMILES notation for 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The canonical SMILES for 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is CCC(C)(C)C(=O)OC(C)(C)C1CCCC1.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)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1ccc(O)c2c1C(=O)C=CC2=O.CCC(C)c1ccc(OC2(C)CCCCC2)c(F)c1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

The InChIKey is GYXBNLCRPKCDOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29F3O7S.C18H13OS.C17H25FO.C16H16O5.C14H26O2.C10H16O4/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;1-4-13(2)14-8-9-16(15(18)12-14)19-17(3)10-6-5-7-11-17;1-4-16(2,3)15(20)21-12-8-7-10(18)13-9(17)5-6-11(19)14(12)13;1-6-13(2,3)12(15)16-14(4,5)11-9-7-8-10-11;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;8-9,12-13H,4-7,10-11H2,1-3H3;5-8,18H,4H2,1-3H3;11H,6-10H2,1-5H3;7H,4-6H2,1-3H3/q;+1;;;;/p-1.

What are the key properties of 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium?

4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium has a molecular weight of 1726.14 g/mol, XLogP of 21.54, 22 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;2-cyclopentylpropan-2-yl 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-5,8-dioxonaphthalen-1-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium is sourced from PubChem (CID 158407655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).