3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)

C212H289F6I3O43S4 — CID 157122542

IUPAC3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.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)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)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1cc(I)c(O)cc1I.CCC(C)(C)C(=O)Oc1cccc(O)c1I.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C20H29F3O7S.2C18H13S.C13H18O5.C13H20O.C12H14I2O3.C12H15IO3.3C12H22O2.2C10H16O4.3C10H14O/c2*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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-12(2,3)11(16)17-10-6-7(13)9(15)5-8(10)14;1-4-12(2,3)11(15)16-9-7-5-6-8(14)10(9)13;3*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h2*12-14H,4-11H2,1-3H3,(H,26,27,28);2*1-13H;6-10H,4-5H2,1-3H3;6-10,14H,5H2,1-4H3;5-6,15H,4H2,1-3H3;5-7,14H,4H2,1-3H3;3*5-9H2,1-4H3;2*7H,4-6H2,1-3H3;3*4-8,11H,3H2,1-2H3/q;;2*+1;;;;;;;;;;;;/p-2
InChIKeyAIDJWOMOMQHPMN-UHFFFAOYSA-L
MW4148.57 g/mol
LogP51.04
Rot. Bonds49

About 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)

3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium) (PubChem CID 157122542) has the molecular formula C212H289F6I3O43S4 and a molecular weight of 4148.57 g/mol. Its IUPAC name is 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium).

Molecular Properties

Compound Name3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)
PubChem CID157122542
Molecular FormulaC212H289F6I3O43S4
Molecular Weight4148.57 g/mol
Exact Mass4145.63
IUPAC Name3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)
SMILESCCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.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)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)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1cc(I)c(O)cc1I.CCC(C)(C)C(=O)Oc1cccc(O)c1I.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/2C20H29F3O7S.2C18H13S.C13H18O5.C13H20O.C12H14I2O3.C12H15IO3.3C12H22O2.2C10H16O4.3C10H14O/c2*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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-12(2,3)11(16)17-10-6-7(13)9(15)5-8(10)14;1-4-12(2,3)11(15)16-9-7-5-6-8(14)10(9)13;3*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h2*12-14H,4-11H2,1-3H3,(H,26,27,28);2*1-13H;6-10H,4-5H2,1-3H3;6-10,14H,5H2,1-4H3;5-6,15H,4H2,1-3H3;5-7,14H,4H2,1-3H3;3*5-9H2,1-4H3;2*7H,4-6H2,1-3H3;3*4-8,11H,3H2,1-2H3/q;;2*+1;;;;;;;;;;;;/p-2
InChIKeyAIDJWOMOMQHPMN-UHFFFAOYSA-L
XLogP51.04
TPSA639.51 Ų
H-Bond Donors6
H-Bond Acceptors43
Rotatable Bonds49
Heavy Atoms268
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004148.57
LogP ≤ 551.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1043

Analyze 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)?
The IUPAC name of 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium) (CID 157122542) is 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium).
What is the SMILES notation for 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)?
The canonical SMILES for 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium) is CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCC1.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)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)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)Oc1cc(I)c(O)cc1I.CCC(C)(C)C(=O)Oc1cccc(O)c1I.CCC(C)c1ccc(C(C)(C)O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)?
The InChIKey is AIDJWOMOMQHPMN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H29F3O7S.2C18H13S.C13H18O5.C13H20O.C12H14I2O3.C12H15IO3.3C12H22O2.2C10H16O4.3C10H14O/c2*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;2*1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-5-10(2)11-6-8-12(9-7-11)13(3,4)14;1-4-12(2,3)11(16)17-10-6-7(13)9(15)5-8(10)14;1-4-12(2,3)11(15)16-9-7-5-6-8(14)10(9)13;3*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;2*1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h2*12-14H,4-11H2,1-3H3,(H,26,27,28);2*1-13H;6-10H,4-5H2,1-3H3;6-10,14H,5H2,1-4H3;5-6,15H,4H2,1-3H3;5-7,14H,4H2,1-3H3;3*5-9H2,1-4H3;2*7H,4-6H2,1-3H3;3*4-8,11H,3H2,1-2H3/q;;2*+1;;;;;;;;;;;;/p-2.
What are the key properties of 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium)?
3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium) has a molecular weight of 4148.57 g/mol, XLogP of 51.04, 49 rotatable bonds, 6 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-ylphenol;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-2,5-diiodophenyl) 2,2-dimethylbutanoate;(3-hydroxy-2-iodophenyl) 2,2-dimethylbutanoate;tris((1-methylcyclopentyl) 2,2-dimethylbutanoate);(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);bis(5-phenyldibenzothiophen-5-ium) is sourced from PubChem (CID 157122542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).