bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium

C147H211F6O30S3- — CID 157135855

IUPACbis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);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)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C19H28O3.C18H23F3O9S.C18H13S.2C12H22O2.C11H22O2.3C10H14O.C7H12O2/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;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-7-10(3,4)9(12)13-11(5,6)8-2;1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;2*5-9H2,1-4H3;7-8H2,1-6H3;3*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;;+1;;;;;;;/p-2
InChIKeyAJPONXLDBRHILE-UHFFFAOYSA-L
MW2668.46 g/mol
LogP35.16
Rot. Bonds37

About bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium

bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium (PubChem CID 157135855) has the molecular formula C147H211F6O30S3- and a molecular weight of 2668.46 g/mol. Its IUPAC name is bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium.

Molecular Properties

Compound Namebis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium
PubChem CID157135855
Molecular FormulaC147H211F6O30S3-
Molecular Weight2668.46 g/mol
Exact Mass2666.41
IUPAC Namebis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);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)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C20H29F3O7S.C19H28O3.C18H23F3O9S.C18H13S.2C12H22O2.C11H22O2.3C10H14O.C7H12O2/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;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-7-10(3,4)9(12)13-11(5,6)8-2;1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;2*5-9H2,1-4H3;7-8H2,1-6H3;3*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;;+1;;;;;;;/p-2
InChIKeyAJPONXLDBRHILE-UHFFFAOYSA-L
XLogP35.16
TPSA447.32 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds37
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002668.46
LogP ≤ 535.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

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

Analyze bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium?
The IUPAC name of bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium (CID 157135855) is bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium.
What is the SMILES notation for bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium?
The canonical SMILES for bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);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)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.CCC(C)(C)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.CCC(C)(C)C(=O)Oc1ccc(OC2(C)CCCCC2)cc1.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)c1ccc(O)cc1.CCC(C)c1cccc(O)c1.CCC(C)c1cccc(O)c1.CCC1(C)CCOC1=O.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium?
The InChIKey is AJPONXLDBRHILE-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H29F3O7S.C19H28O3.C18H23F3O9S.C18H13S.2C12H22O2.C11H22O2.3C10H14O.C7H12O2/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;1-5-18(2,3)17(20)21-15-9-11-16(12-10-15)22-19(4)13-7-6-8-14-19;1-4-17(2,3)16(24)30-13-8-5-7-11(15(23)29-12(7)13)10(8)14(22)28-9(18(19,20)21)6-31(25,26)27;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;1-7-10(3,4)9(12)13-11(5,6)8-2;1-3-8(2)9-4-6-10(11)7-5-9;2*1-3-8(2)9-5-4-6-10(11)7-9;1-3-7(2)4-5-9-6(7)8/h12-14H,4-11H2,1-3H3,(H,26,27,28);9-12H,5-8,13-14H2,1-4H3;7-13H,4-6H2,1-3H3,(H,25,26,27);1-13H;2*5-9H2,1-4H3;7-8H2,1-6H3;3*4-8,11H,3H2,1-2H3;3-5H2,1-2H3/q;;;+1;;;;;;;/p-2.
What are the key properties of bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium?
bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium has a molecular weight of 2668.46 g/mol, XLogP of 35.16, 37 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butan-2-ylphenol);4-butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;2-[2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;3-ethyl-3-methyloxolan-2-one;2-methylbutan-2-yl 2,2-dimethylbutanoate;[4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate;bis((1-methylcyclopentyl) 2,2-dimethylbutanoate);5-phenyldibenzothiophen-5-ium is sourced from PubChem (CID 157135855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).