2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate

C78H92O11S2 — CID 159537302

IUPAC2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.C=Cc1ccc(C(C)(C)O)cc1.C=Cc1ccc(C2(O)C3CC4CC(C3)CC2C4)cc1.C=Cc1ccc(C2(O)CCCCC2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C18H22O.C17H24O7S.C14H18O.C11H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-12-3-5-15(6-4-12)18(19)16-8-13-7-14(10-16)11-17(18)9-13;1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22;1-2-12-6-8-13(9-7-12)14(15)10-4-3-5-11-14;1-4-9-5-7-10(8-6-9)11(2,3)12/h1-14H;2-6,13-14,16-17,19H,1,7-11H2;12-13H,1,3-10H2,2H3,(H,20,21,22);2,6-9,15H,1,3-5,10-11H2;4-8,12H,1H2,2-3H3
InChIKeyMDTFREOROPVLJY-UHFFFAOYSA-N
MW1269.72 g/mol
LogP16.03
Rot. Bonds15

About 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate

2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 159537302) has the molecular formula C78H92O11S2 and a molecular weight of 1269.72 g/mol. Its IUPAC name is 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate
PubChem CID159537302
Molecular FormulaC78H92O11S2
Molecular Weight1269.72 g/mol
Exact Mass1268.61
IUPAC Name2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate
SMILESC=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.C=Cc1ccc(C(C)(C)O)cc1.C=Cc1ccc(C2(O)C3CC4CC(C3)CC2C4)cc1.C=Cc1ccc(C2(O)CCCCC2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14OS.C18H22O.C17H24O7S.C14H18O.C11H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-12-3-5-15(6-4-12)18(19)16-8-13-7-14(10-16)11-17(18)9-13;1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22;1-2-12-6-8-13(9-7-12)14(15)10-4-3-5-11-14;1-4-9-5-7-10(8-6-9)11(2,3)12/h1-14H;2-6,13-14,16-17,19H,1,7-11H2;12-13H,1,3-10H2,2H3,(H,20,21,22);2,6-9,15H,1,3-5,10-11H2;4-8,12H,1H2,2-3H3
InChIKeyMDTFREOROPVLJY-UHFFFAOYSA-N
XLogP16.03
TPSA190.72 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.72
LogP ≤ 516.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 88912289
2-(2,2-dimethylbutanoyloxy)ethanesulfonate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;triphenylsulfanium
CID 162073805
2-(adamantane-1-carbonyloxy)ethanesulfonate;ethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(4-methylphenyl)-diphenylsulfanium
CID 157244751
[3,5-difluoro-4-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl] 2-methylprop-2-enoate;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;3,3,3-trifluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxypropane-1-sulfonate;tris(4-fluorophenyl)sulfanium
CID 165075136
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515
1,1-difluoro-2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2-methylprop-2-enoyloxy)-3-oxo-2-oxatricyclo[3.2.1.11,4]nonane-7-carbonyl]oxyethanesulfonate;bis(triphenylsulfanium)
CID 158292451
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
dipotassium;4-ethenyl-N-(trifluoromethylsulfonyl)benzenecarboximidate;3-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)adamantane-1-carboximidate
CID 159532347
(4-acetyloxyphenyl)-diphenylsulfanium;carbanide;cyclopentyl 2-methylprop-2-enoate;[4-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyphenyl]-diphenylsulfanium;[4-[5-(2-methylprop-2-enoyloxy)pentanoyloxy]phenyl]-diphenylsulfanium
CID 157158115
[4-[2-[[3-[2-(2-methylprop-2-enoyloxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 58491431
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-hydroxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-(4-methoxyphenyl)-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[[3-ethyl-5-(2-methylprop-2-enoyloxy)bicyclo[3.3.1]nonane-1-carbonyl]oxy-phenyl-λ3-iodanyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;[4-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 158216154

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate (CID 159537302) is 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate is C=C(C)C(=O)OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2.C=Cc1ccc(C(C)(C)O)cc1.C=Cc1ccc(C2(O)C3CC4CC(C3)CC2C4)cc1.C=Cc1ccc(C2(O)CCCCC2)cc1.Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is MDTFREOROPVLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14OS.C18H22O.C17H24O7S.C14H18O.C11H14O/c19-15-11-13-18(14-12-15)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17;1-2-12-3-5-15(6-4-12)18(19)16-8-13-7-14(10-16)11-17(18)9-13;1-11(2)14(18)24-17-8-12-5-13(9-17)7-16(6-12,10-17)15(19)23-3-4-25(20,21)22;1-2-12-6-8-13(9-7-12)14(15)10-4-3-5-11-14;1-4-9-5-7-10(8-6-9)11(2,3)12/h1-14H;2-6,13-14,16-17,19H,1,7-11H2;12-13H,1,3-10H2,2H3,(H,20,21,22);2,6-9,15H,1,3-5,10-11H2;4-8,12H,1H2,2-3H3.
What are the key properties of 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate?
2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 1269.72 g/mol, XLogP of 16.03, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethenylphenyl)adamantan-2-ol;1-(4-ethenylphenyl)cyclohexan-1-ol;2-(4-ethenylphenyl)propan-2-ol;(4-hydroxyphenyl)-diphenylsulfanium;2-[3-(2-methylprop-2-enoyloxy)adamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 159537302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).