4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

C76H100F3IO14S2 — CID 164967968

IUPAC4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H34O4.C18H13S.C16H18F3IO7S.C12H22O2.C10H14O/c1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h11-12H2,1-10H3;1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyCSQDQSJFFIJGRP-UHFFFAOYSA-M
MW1485.65 g/mol
LogP19.71
Rot. Bonds19

About 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium

4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (PubChem CID 164967968) has the molecular formula C76H100F3IO14S2 and a molecular weight of 1485.65 g/mol. Its IUPAC name is 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Name4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
PubChem CID164967968
Molecular FormulaC76H100F3IO14S2
Molecular Weight1485.65 g/mol
Exact Mass1484.56
IUPAC Name4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
SMILESCCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H34O4.C18H13S.C16H18F3IO7S.C12H22O2.C10H14O/c1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h11-12H2,1-10H3;1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1
InChIKeyCSQDQSJFFIJGRP-UHFFFAOYSA-M
XLogP19.71
TPSA208.93 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.65
LogP ≤ 519.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium with MolForge

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Related Compounds

2-[4-Bromo-3-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-butan-2-ylphenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157086836
4-Butan-2-ylphenol;2-[2,4-diiodo-5-(2-methylbutanoyloxy)benzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157178026
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157275650
2-Butan-2-ylanthracene-9,10-dione;4-butan-2-yl-2-fluoro-1-(1-methylcyclohexyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;5-phenyldibenzothiophen-5-ium
CID 157295600
1-Butan-2-yl-3,5-diiodo-2-(1-methylcyclopentyl)oxybenzene;4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157313232
4-Butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;(4-iodophenyl)-diphenylsulfanium;3,3,3-trifluoro-2-[4-iodo-3-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonate
CID 157476163
(4-Hydroxyphenyl)-diphenylsulfanium;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium;tris(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 157529234
1-butan-2-yl-3-(1-methylcyclohexyl)oxybenzene;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-oxo-3H-2-benzofuran-5-yl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157988390
4-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(3,3,4,5,5-pentamethylcyclohexyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158020028
4-Butan-2-yl-2,6-diiodophenol;4-butan-2-ylphenol;2-(2,2-dimethylbutanoyloxy)ethyl-dimethylazanium;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,4,6-triiodophenolate
CID 158136622
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;4-(2-methylbutan-2-yl)phenol;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 158231608
(4-Fluorophenyl)-diphenylsulfanium;bis(5-phenyldibenzothiophen-5-ium);3,3,3-trifluoro-2-[4-iodo-3-(2-methylprop-2-enoyloxy)benzoyl]oxypropane-1-sulfonate;bis(3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate)
CID 158472854

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The IUPAC name of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium (CID 164967968) is 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The canonical SMILES for 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is CCC(C)(C)C(=O)OC(C)(C)C#CC(C)(C)OC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)Oc1cc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)ccc1I.CCC(C)c1ccc(O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
The InChIKey is CSQDQSJFFIJGRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O4.C18H13S.C16H18F3IO7S.C12H22O2.C10H14O/c1-11-17(3,4)15(21)23-19(7,8)13-14-20(9,10)24-16(22)18(5,6)12-2;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-15(2,3)14(22)26-11-7-9(5-6-10(11)20)13(21)27-12(16(17,18)19)8-28(23,24)25;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-3-8(2)9-4-6-10(11)7-5-9/h11-12H2,1-10H3;1-13H;5-7,12H,4,8H2,1-3H3,(H,23,24,25);5-9H2,1-4H3;4-8,11H,3H2,1-2H3/q;+1;;;/p-1.
What are the key properties of 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium?
4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium has a molecular weight of 1485.65 g/mol, XLogP of 19.71, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-ylphenol;[5-(2,2-dimethylbutanoyloxy)-2,5-dimethylhex-3-yn-2-yl] 2,2-dimethylbutanoate;2-[3-(2,2-dimethylbutanoyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 164967968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).