[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)

C70H96F8O23S4 — CID 159211246

IUPAC[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)
SMILESC.C.C.CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)cc1.O=C(OCC1CC2CC(c3ccc(O)cc3)C1C2)C(F)F.O=C(OCC1CCCCO1)C(F)F.O=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C23H30F2O2.C20H24F2O3.C16H18F2O3.C8H12F2O3.3CH4.4O3S/c1-21(2,3)17-4-6-18(7-5-17)23-11-15-8-16(12-23)10-22(9-15,13-23)14-27-20(26)19(24)25;21-17(22)18(23)24-6-7-25-20-11-14-8-15(12-20)10-19(9-14,13-20)16-4-2-1-3-5-16;17-15(18)16(20)21-8-11-5-9-6-13(14(11)7-9)10-1-3-12(19)4-2-10;9-7(10)8(11)13-5-6-3-1-2-4-12-6;;;;4*1-4(2)3/h4-7,15-16,19H,8-14H2,1-3H3;1-5,14-15,17H,6-13H2;1-4,9,11,13-15,19H,5-8H2;6-7H,1-5H2;3*1H4;;;;
InChIKeyKQNCIQQCJCYNRE-UHFFFAOYSA-N
MW1585.77 g/mol
LogP12.32
Rot. Bonds17

About [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)

[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide) (PubChem CID 159211246) has the molecular formula C70H96F8O23S4 and a molecular weight of 1585.77 g/mol. Its IUPAC name is [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide).

Molecular Properties

Compound Name[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)
PubChem CID159211246
Molecular FormulaC70H96F8O23S4
Molecular Weight1585.77 g/mol
Exact Mass1584.51
IUPAC Name[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)
SMILESC.C.C.CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)cc1.O=C(OCC1CC2CC(c3ccc(O)cc3)C1C2)C(F)F.O=C(OCC1CCCCO1)C(F)F.O=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C23H30F2O2.C20H24F2O3.C16H18F2O3.C8H12F2O3.3CH4.4O3S/c1-21(2,3)17-4-6-18(7-5-17)23-11-15-8-16(12-23)10-22(9-15,13-23)14-27-20(26)19(24)25;21-17(22)18(23)24-6-7-25-20-11-14-8-15(12-20)10-19(9-14,13-20)16-4-2-1-3-5-16;17-15(18)16(20)21-8-11-5-9-6-13(14(11)7-9)10-1-3-12(19)4-2-10;9-7(10)8(11)13-5-6-3-1-2-4-12-6;;;;4*1-4(2)3/h4-7,15-16,19H,8-14H2,1-3H3;1-5,14-15,17H,6-13H2;1-4,9,11,13-15,19H,5-8H2;6-7H,1-5H2;3*1H4;;;;
InChIKeyKQNCIQQCJCYNRE-UHFFFAOYSA-N
XLogP12.32
TPSA348.73 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.77
LogP ≤ 512.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide) with MolForge

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Related Compounds

2-[(5R,7S)-3-phenyl-1-adamantyl]acetamide
CID 27835435
(3,5-dihydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(3,5-dihydroxy-1-adamantyl)methyl 2-fluoropropanoate;(2-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;(4-hydroxy-1-adamantyl)methyl 2,2-difluoroacetate;bis((3-hydroxy-1-adamantyl)methyl 2-fluoropropanoate);2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;heptakis(sulfur trioxide)
CID 160901512
(2S)-2-[(3-phenyl-1-adamantyl)methoxymethyl]oxirane
CID 130246958
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 159986410
2-(aminomethyl)-3-(3-phenyl-1-adamantyl)propane-1-sulfonic acid
CID 58052739
(2-amino-2-oxoethyl) (5S,7S)-3-phenyladamantane-1-carboxylate
CID 98406265
(4,4-dimethyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate;[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-methyl-9H-fluoren-1-yl)-1-adamantyl]methyl 2,2-difluoropropanoate;(2-methyl-5-oxooxolan-3-yl) 2,2-difluoropropanoate;(3-methyl-2-oxooxolan-3-yl) 2,2-difluoropropanoate;[5-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl] 2,2-difluoropropanoate;[4-(4-methylphenyl)cyclohexyl] 2,2-difluoropropanoate;[4-[(4-methylphenyl)methyl]-8-tricyclo[5.2.1.02,6]decanyl]methyl 2,2-difluoropropanoate;oxan-2-ylmethyl 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate
CID 158605144
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 157312743
[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839315
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-2-ylmethoxy)propan-1-one
CID 120746267
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703

Frequently Asked Questions

What is the IUPAC name of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)?
The IUPAC name of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide) (CID 159211246) is [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide).
What is the SMILES notation for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)?
The canonical SMILES for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide) is C.C.C.CC(C)(C)c1ccc(C23CC4CC(CC(COC(=O)C(F)F)(C4)C2)C3)cc1.O=C(OCC1CC2CC(c3ccc(O)cc3)C1C2)C(F)F.O=C(OCC1CCCCO1)C(F)F.O=C(OCCOC12CC3CC(C1)CC(c1ccccc1)(C3)C2)C(F)F.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)?
The InChIKey is KQNCIQQCJCYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O2.C20H24F2O3.C16H18F2O3.C8H12F2O3.3CH4.4O3S/c1-21(2,3)17-4-6-18(7-5-17)23-11-15-8-16(12-23)10-22(9-15,13-23)14-27-20(26)19(24)25;21-17(22)18(23)24-6-7-25-20-11-14-8-15(12-20)10-19(9-14,13-20)16-4-2-1-3-5-16;17-15(18)16(20)21-8-11-5-9-6-13(14(11)7-9)10-1-3-12(19)4-2-10;9-7(10)8(11)13-5-6-3-1-2-4-12-6;;;;4*1-4(2)3/h4-7,15-16,19H,8-14H2,1-3H3;1-5,14-15,17H,6-13H2;1-4,9,11,13-15,19H,5-8H2;6-7H,1-5H2;3*1H4;;;;.
What are the key properties of [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide)?
[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide) has a molecular weight of 1585.77 g/mol, XLogP of 12.32, 17 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoroacetate;[6-(4-hydroxyphenyl)-2-bicyclo[2.2.1]heptanyl]methyl 2,2-difluoroacetate;methane;oxan-2-ylmethyl 2,2-difluoroacetate;2-[(3-phenyl-1-adamantyl)oxy]ethyl 2,2-difluoroacetate;tetrakis(sulfur trioxide) is sourced from PubChem (CID 159211246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).