1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)

C137H233F5O16S2 — CID 158571357

About 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)

1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) (PubChem CID 158571357) has the molecular formula C137H233F5O16S2 and a molecular weight of 2295.48 g/mol. Its IUPAC name is 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
• PubChem CID: 158571357
• Molecular Formula: C137H233F5O16S2
• Molecular Weight: 2295.48 g/mol
• Exact Mass: 2293.68
• IUPAC Name: 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)
• SMILES: C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
• InChI: InChI=1S/C20H27F5O7S.C20H32O2.C18H13S.C17H26O.2C14H26O2.2C10H14O.14CH4/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;2*1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;;;;;;;;;;;;;;/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-17H,5-11H2,1-4H3;1-13H;8-11,14H,4-7,12-13H2,1-3H3;2*11H,6-10H2,1-5H3;2*4-8,11H,3H2,1-2H3;14*1H4/q;;+1;;;;;;;;;;;;;;;;;;;/p-1
• InChIKey: HSCSVUMKVQBFPE-UHFFFAOYSA-M
• XLogP: 42.35
• TPSA: 238.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2295.48
LogP ≤ 5	42.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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': 'cyclooctane_1', '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-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?

The IUPAC name of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) (CID 158571357) is 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate).

What is the SMILES notation for 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?

The canonical SMILES for 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) is C.C.C.C.C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC1(CC)CC2CC1C1C3CCC(C3)C21.CCC(C)(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])(C3)C2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC2(C)CCCCC2)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?

The InChIKey is HSCSVUMKVQBFPE-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H27F5O7S.C20H32O2.C18H13S.C17H26O.2C14H26O2.2C10H14O.14CH4/c1-4-16(2,3)14(26)32-18-8-11-5-12(9-18)7-17(6-11,10-18)15(27)31-13(19(21,22)23)20(24,25)33(28,29)30;1-5-19(3,4)18(21)22-20(6-2)11-14-10-15(20)17-13-8-7-12(9-13)16(14)17;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-14(2)15-8-10-16(11-9-15)18-17(3)12-6-5-7-13-17;2*1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9;;;;;;;;;;;;;;/h11-13H,4-10H2,1-3H3,(H,28,29,30);12-17H,5-11H2,1-4H3;1-13H;8-11,14H,4-7,12-13H2,1-3H3;2*11H,6-10H2,1-5H3;2*4-8,11H,3H2,1-2H3;14*1H4/q;;+1;;;;;;;;;;;;;;;;;;;/p-1.

What are the key properties of 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate)?

1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) has a molecular weight of 2295.48 g/mol, XLogP of 42.35, 28 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-4-(1-methylcyclohexyl)oxybenzene;3-butan-2-ylphenol;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2,2-dimethylbutanoate;methane;5-phenyldibenzothiophen-5-ium;bis((1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 158571357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).