4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium — IUPAC name, SMILES, InChIKey & properties

Name: 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 157452880) has the molecular formula C99H123F3O15S2 and a molecular weight of 1674.19 g/mol. Its IUPAC name is 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name	4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID	157452880
Molecular Formula	C99H123F3O15S2
Molecular Weight	1674.19 g/mol
Exact Mass	1672.83
IUPAC Name	4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILES	CC1c2cccc3cccc(c23)C1C.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)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)C)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChI	InChI=1S/C24H36O2.C20H29F3O7S.C18H13S.C14H14.C13H18O5.C10H14O/c1-5-16(4)19-6-8-22(9-7-19)25-24(15(2)3)26-23-20-11-17-10-18(13-20)14-21(23)12-17;1-4-17(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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,15-18,20-21,23-24H,5,10-14H2,1-4H3;12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;;/p-1
InChIKey	BSZRXNQFDBNWKS-UHFFFAOYSA-M
XLogP	23.47
TPSA	210.32 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	20
Heavy Atoms	119
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1674.19
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The IUPAC name of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 157452880) is 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

What is the SMILES notation for 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The canonical SMILES for 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CC1c2cccc3cccc(c23)C1C.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)OC1C2CC3C(=O)OC1C3O2.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(OC2C3CC4CC(C3)CC2C4)C(C)C)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.

What is the InChIKey of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

The InChIKey is BSZRXNQFDBNWKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36O2.C20H29F3O7S.C18H13S.C14H14.C13H18O5.C10H14O/c1-5-16(4)19-6-8-22(9-7-19)25-24(15(2)3)26-23-20-11-17-10-18(13-20)14-21(23)12-17;1-4-17(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)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-9-10(2)13-8-4-6-11-5-3-7-12(9)14(11)13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-3-8(2)9-4-6-10(11)7-5-9/h6-9,15-18,20-21,23-24H,5,10-14H2,1-4H3;12-14H,4-11H2,1-3H3,(H,26,27,28);1-13H;3-10H,1-2H3;6-10H,4-5H2,1-3H3;4-8,11H,3H2,1-2H3/q;;+1;;;/p-1.

What are the key properties of 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?

Where does this data come from?

All data for 4-butan-2-ylphenol;2-[1-(4-butan-2-ylphenoxy)-2-methylpropoxy]adamantane;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;1,2-dimethyl-1,2-dihydroacenaphthylene;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 157452880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).