2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)

C73H82F4I2N2O12S2+2 — CID 158645910

IUPAC2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCCO.CC(F)(F)C(=O)OCCOC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.II.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C17H24F2O6.C15H20N2O3.C5H8F2O3.I2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(20)23-2-3-24-14(21)25-10-16-5-11-4-12(6-16)8-17(22,7-11)9-16;18-13(17-2-1-16-10-17)20-9-14-4-11-3-12(5-14)7-15(19,6-11)8-14;1-5(6,7)4(9)10-3-2-8;1-2/h2*1-15H;11-12,22H,2-10H2,1H3;1-2,10-12,19H,3-9H2;8H,2-3H2,1H3;/q2*+1;;;;
InChIKeyIAYPXOACQJWHOZ-UHFFFAOYSA-N
MW1573.39 g/mol
LogP16.38
Rot. Bonds17

About 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)

2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium) (PubChem CID 158645910) has the molecular formula C73H82F4I2N2O12S2+2 and a molecular weight of 1573.39 g/mol. Its IUPAC name is 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium).

Molecular Properties

Compound Name2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)
PubChem CID158645910
Molecular FormulaC73H82F4I2N2O12S2+2
Molecular Weight1573.39 g/mol
Exact Mass1572.33
IUPAC Name2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)
SMILESCC(F)(F)C(=O)OCCO.CC(F)(F)C(=O)OCCOC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.II.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C17H24F2O6.C15H20N2O3.C5H8F2O3.I2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(20)23-2-3-24-14(21)25-10-16-5-11-4-12(6-16)8-17(22,7-11)9-16;18-13(17-2-1-16-10-17)20-9-14-4-11-3-12(5-14)7-15(19,6-11)8-14;1-5(6,7)4(9)10-3-2-8;1-2/h2*1-15H;11-12,22H,2-10H2,1H3;1-2,10-12,19H,3-9H2;8H,2-3H2,1H3;/q2*+1;;;;
InChIKeyIAYPXOACQJWHOZ-UHFFFAOYSA-N
XLogP16.38
TPSA192.94 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.39
LogP ≤ 516.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-lambda3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
CID 157165803
Dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 157183268
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)
CID 157290376
Bis[[[[[[[[[[[[[[[[[[[(diiodo-lambda3-iodanyl)-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodane;cyclopropylmethanol;[3-[3-(cyclopropylmethoxy)-2-oxopropyl]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-imidazol-1-yl-2-oxoethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 157566383
Disodium;2,2-difluoroethanol;bis(2,2-difluoropropan-1-ol);2,2-difluoropropyl (3-hydroxy-1-adamantyl)methyl carbonate;ethyl 2,2-difluoroacetate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;bis(sulfur trioxide);tetrakis(triphenylsulfanium);triiodide;hydrochloride
CID 157878909
4-(4-Butylcyclohexyl)cyclohexan-1-ol;[4-(4-butylcyclohexyl)cyclohexyl] 2,2-difluoropropyl carbonate;2,2-difluoropropan-1-ol;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 157971519
Bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158018362
CID 158031626
CID 158031626
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158214931
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158268852
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;(diiodo-lambda3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-lambda3-iodanyl)-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodane;1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-hydroxyadamantane-1-carboxylate;methane;bis(triphenylsulfanium)
CID 158796267
4-Cyclohexylcyclohexan-1-ol;(4-cyclohexylcyclohexyl) 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
CID 159072382

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)?
The IUPAC name of 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium) (CID 158645910) is 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium).
What is the SMILES notation for 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)?
The canonical SMILES for 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium) is CC(F)(F)C(=O)OCCO.CC(F)(F)C(=O)OCCOC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.II.O=C(OCC12CC3CC(CC(O)(C3)C1)C2)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)?
The InChIKey is IAYPXOACQJWHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15S.C17H24F2O6.C15H20N2O3.C5H8F2O3.I2/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(18,19)13(20)23-2-3-24-14(21)25-10-16-5-11-4-12(6-16)8-17(22,7-11)9-16;18-13(17-2-1-16-10-17)20-9-14-4-11-3-12(5-14)7-15(19,6-11)8-14;1-5(6,7)4(9)10-3-2-8;1-2/h2*1-15H;11-12,22H,2-10H2,1H3;1-2,10-12,19H,3-9H2;8H,2-3H2,1H3;/q2*+1;;;;.
What are the key properties of 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium)?
2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium) has a molecular weight of 1573.39 g/mol, XLogP of 16.38, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;2-hydroxyethyl 2,2-difluoropropanoate;molecular iodine;bis(triphenylsulfanium) is sourced from PubChem (CID 158645910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).