3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate

C58H67F7O15S2 — CID 160925378

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(=O)C(=O)OC1(C)CCCC1.CC(=O)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(O)(CC1CC2CCC1C2)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C11H17F3O.C11H12O5.C9H12F4O6S.C9H14O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4(12)10(13)15-8-5-2-6-7(3-5)11(14)16-9(6)8;1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;1-7(10)8(11)12-9(2)5-3-4-6-9/h1-13H;7-9,15H,2-6H2,1H3;5-9H,2-3H2,1H3;1,3-5H2,2H3,(H,15,16,17);3-6H2,1-2H3/q+1;;;;/p-1
InChIKeySSOLJKGIMMDQNN-UHFFFAOYSA-M
MW1201.28 g/mol
LogP11.27
Rot. Bonds15

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate (PubChem CID 160925378) has the molecular formula C58H67F7O15S2 and a molecular weight of 1201.28 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
PubChem CID160925378
Molecular FormulaC58H67F7O15S2
Molecular Weight1201.28 g/mol
Exact Mass1200.38
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
SMILESC=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(=O)C(=O)OC1(C)CCCC1.CC(=O)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(O)(CC1CC2CCC1C2)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1
InChIInChI=1S/C18H13S.C11H17F3O.C11H12O5.C9H12F4O6S.C9H14O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4(12)10(13)15-8-5-2-6-7(3-5)11(14)16-9(6)8;1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;1-7(10)8(11)12-9(2)5-3-4-6-9/h1-13H;7-9,15H,2-6H2,1H3;5-9H,2-3H2,1H3;1,3-5H2,2H3,(H,15,16,17);3-6H2,1-2H3/q+1;;;;/p-1
InChIKeySSOLJKGIMMDQNN-UHFFFAOYSA-M
XLogP11.27
TPSA226.00 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.28
LogP ≤ 511.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate 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

[3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 159293333
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;tris(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate);1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;1,1,2,2-tetrafluoro-4-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]butane-1-sulfonate;hexakis(triphenylsulfanium)
CID 158361546
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate;(4-methylphenyl)-diphenylsulfanium
CID 161454845
1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;hydride;bis(triphenylsulfanium)
CID 157366139
1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate
CID 123152358
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
(1-tert-butylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate
CID 170853355
bicyclo[2.2.1]heptane-2-carbonitrile;4-butan-2-ylphenol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)ethanol;2-(4-dibenzothiophen-5-ium-5-ylphenyl)sulfonylethanol;2-[[3-(2,2-dimethylbutanoyloxy)-1-adamantyl]methoxy]-1,1-difluoro-2-oxoethanesulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 158475951
1,1-difluoro-3-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]cyclohexanecarbonyl]oxypropane-1-sulfonate
CID 140618189
1,1,2,2-tetrafluoro-4-[2-(2-oxooxolan-3-yl)oxycarbonylprop-2-enoxy]butane-1-sulfonate
CID 140679944
bis(3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol);ethyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 123252192
bis(bicyclo[2.2.1]heptane-2-carbonitrile);bicyclo[2.2.1]heptane-2,3-dicarbonitrile;2-(2-bicyclo[2.2.1]heptanyl)acetonitrile;4-(2-ethoxycarbonylprop-2-enoxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;spiro[bicyclo[2.2.2]octane-2,4'-oxolane]-2'-one;spiro[7-oxabicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;pentakis(1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate)
CID 160689970

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate (CID 160925378) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate is C=C(COCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C(=O)OC.CC(=O)C(=O)OC1(C)CCCC1.CC(=O)C(=O)OC1C2CC3C(=O)OC1C3C2.CC(O)(CC1CC2CCC1C2)C(F)(F)F.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
The InChIKey is SSOLJKGIMMDQNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H13S.C11H17F3O.C11H12O5.C9H12F4O6S.C9H14O3/c1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;1-4(12)10(13)15-8-5-2-6-7(3-5)11(14)16-9(6)8;1-6(7(14)18-2)5-19-4-3-8(10,11)9(12,13)20(15,16)17;1-7(10)8(11)12-9(2)5-3-4-6-9/h1-13H;7-9,15H,2-6H2,1H3;5-9H,2-3H2,1H3;1,3-5H2,2H3,(H,15,16,17);3-6H2,1-2H3/q+1;;;;/p-1.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate has a molecular weight of 1201.28 g/mol, XLogP of 11.27, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;(1-methylcyclopentyl) 2-oxopropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-oxopropanoate;5-phenyldibenzothiophen-5-ium;1,1,2,2-tetrafluoro-4-(2-methoxycarbonylprop-2-enoxy)butane-1-sulfonate is sourced from PubChem (CID 160925378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).