2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate

C72H76F12O14S2 — CID 158728403

IUPAC2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(C(C)(C)O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H23F3O7S.C18H13S.C13H13F3O3.C12H14F6O3.C11H14O/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-8(2)11(17)19-10-6-4-9(5-7-10)12(3,18)13(14,15)16;1-7(2)8(19)21-9(5-3-4-6-9)10(20,11(13,14)15)12(16,17)18;1-4-9-5-7-10(8-6-9)11(2,3)12/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;4-7,18H,1H2,2-3H3;20H,1,3-6H2,2H3;4-8,12H,1H2,2-3H3/q;+1;;;/p-1
InChIKeyIKUJOSSKRXVMDC-UHFFFAOYSA-M
MW1457.50 g/mol
LogP16.96
Rot. Bonds15

About 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate

2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate (PubChem CID 158728403) has the molecular formula C72H76F12O14S2 and a molecular weight of 1457.50 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
PubChem CID158728403
Molecular FormulaC72H76F12O14S2
Molecular Weight1457.50 g/mol
Exact Mass1456.45
IUPAC Name2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate
SMILESC=C(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(C(C)(C)O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H23F3O7S.C18H13S.C13H13F3O3.C12H14F6O3.C11H14O/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-8(2)11(17)19-10-6-4-9(5-7-10)12(3,18)13(14,15)16;1-7(2)8(19)21-9(5-3-4-6-9)10(20,11(13,14)15)12(16,17)18;1-4-9-5-7-10(8-6-9)11(2,3)12/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;4-7,18H,1H2,2-3H3;20H,1,3-6H2,2H3;4-8,12H,1H2,2-3H3/q;+1;;;/p-1
InChIKeyIKUJOSSKRXVMDC-UHFFFAOYSA-M
XLogP16.96
TPSA223.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.50
LogP ≤ 516.96
H-Bond Donors ≤ 53
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate with MolForge

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712460
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
2-[(3S)-6-[[4-[4-(3-methylsulfonylpropoxy)-2,6-bis(2,2,3-trifluoro-3-methyl-6-propan-2-ylcyclohexyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 121471797
4-[6-[5-[3,5-Dimethyl-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]dibenzothiophen-5-ium-3-yl]-3-hydroxyadamantane-1-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 147209999
Butan-2-ylbenzene;bis(4-butan-2-ylphenol);bis(2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol);bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate);methane;1-(4-methoxyphenyl)ethyl 2,2-dimethylbutanoate;1-(4-methylphenyl)ethyl 2,2-dimethylbutanoate;1-phenylethyl 2,2-dimethylbutanoate
CID 157068801
4-Butan-2-yl-2-fluoro-1-(1-methylcyclopentyl)oxybenzene;bis(4-butan-2-ylphenol);2-(4-butan-2-ylphenyl)propan-2-ol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;10-phenylphenoxathiin-10-ium
CID 157078200
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-(4-Butan-2-ylphenyl)propan-2-ol;2-(2,2-dimethylbutanoyloxy)-1,1-difluoropropane-1-sulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 157283285
3-Butan-2-ylphenol;2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium
CID 157287568

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The IUPAC name of 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate (CID 158728403) is 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate is C=C(C)C(=O)OC1(C(O)(C(F)(F)F)C(F)(F)F)CCCC1.C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.C=C(C)C(=O)Oc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(C(C)(C)O)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
The InChIKey is IKUJOSSKRXVMDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23F3O7S.C18H13S.C13H13F3O3.C12H14F6O3.C11H14O/c1-10(2)14(22)28-17-6-11-3-12(7-17)5-16(4-11,9-17)15(23)27-13(18(19,20)21)8-29(24,25)26;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-8(2)11(17)19-10-6-4-9(5-7-10)12(3,18)13(14,15)16;1-7(2)8(19)21-9(5-3-4-6-9)10(20,11(13,14)15)12(16,17)18;1-4-9-5-7-10(8-6-9)11(2,3)12/h11-13H,1,3-9H2,2H3,(H,24,25,26);1-13H;4-7,18H,1H2,2-3H3;20H,1,3-6H2,2H3;4-8,12H,1H2,2-3H3/q;+1;;;/p-1.
What are the key properties of 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate?
2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate has a molecular weight of 1457.50 g/mol, XLogP of 16.96, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)propan-2-ol;[1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclopentyl] 2-methylprop-2-enoate;5-phenyldibenzothiophen-5-ium;[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl] 2-methylprop-2-enoate;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 158728403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).