ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium

C44H54O9S2 — CID 158128525

IUPACethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
SMILESC.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=CS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14O4.C11H18O2.C2H4O3S.CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-2-6(3,4)5;/h1-15H;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3;2H,1H2,(H,3,4,5);1H4/q+1;;;;/p-1
InChIKeyFSMBNZXEHLLNKN-UHFFFAOYSA-M
MW791.04 g/mol
LogP8.98
Rot. Bonds9

About ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium

ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium (PubChem CID 158128525) has the molecular formula C44H54O9S2 and a molecular weight of 791.04 g/mol. Its IUPAC name is ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium.

Molecular Properties

Compound Nameethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
PubChem CID158128525
Molecular FormulaC44H54O9S2
Molecular Weight791.04 g/mol
Exact Mass790.32
IUPAC Nameethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium
SMILESC.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=CS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C12H14O4.C11H18O2.C2H4O3S.CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-2-6(3,4)5;/h1-15H;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3;2H,1H2,(H,3,4,5);1H4/q+1;;;;/p-1
InChIKeyFSMBNZXEHLLNKN-UHFFFAOYSA-M
XLogP8.98
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.04
LogP ≤ 58.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1-Difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;triphenylsulfanium
CID 21111907
Triphenylsulfonium 1,1-difluoro-2-(9-methacryloyloxy-4-oxo-5-oxatricyclo[4.2.1.03,7]-non-2-ylcarbonyloxy)-ethane-1-sulfonate
CID 86640942
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl difluoromethanesulfonate;triphenylsulfanium
CID 87123894
1,1,3,3,3-Pentafluoro-2-[2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxypropane-1-sulfonate;triphenylsulfanium
CID 87227718
[1-[Dihydroxy-oxo-(5-phenyldibenzothiophen-5-yl)-lambda6-sulfanyl]-1,1,3,3,3-pentafluoropropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 123343072
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-[methyl(diphenyl)-lambda4-sulfanyl]oxysulfonylacetate
CID 140101336
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-(triphenyl-lambda4-sulfanyl)oxysulfonylacetate
CID 140187751
[1,1,1,3,3-Pentafluoro-3-(triphenyl-lambda4-sulfanyl)oxysulfonylpropan-2-yl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 142702448
(1-Methylcyclopentyl) 2-methylprop-2-enoate;3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;8-tricyclo[5.2.1.02,6]decanyl 2-methylprop-2-enoate;[4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-(trifluoromethyl)butan-2-yl] 2-methylprop-2-enoate;triphenylsulfanium
CID 157248894
(2-Ethyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;1,1,2,2-tetrafluoro-4-[1,1,1-trifluoro-2-(2-methylprop-2-enoyloxy)-3-oxobutan-2-yl]oxybutane-1-sulfonate;triphenylsulfanium
CID 157647811
2-[2-(2-Methoxyethoxy)ethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;triphenylsulfanium
CID 157766970
1,1-Difluoro-3-oxo-3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]propane-1-sulfonate;triphenylsulfanium
CID 157905525

Frequently Asked Questions

What is the IUPAC name of ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The IUPAC name of ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium (CID 158128525) is ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium.
What is the SMILES notation for ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The canonical SMILES for ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium is C.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=CS(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
The InChIKey is FSMBNZXEHLLNKN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C12H14O4.C11H18O2.C2H4O3S.CH4/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-2-6(3,4)5;/h1-15H;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3;2H,1H2,(H,3,4,5);1H4/q+1;;;;/p-1.
What are the key properties of ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium?
ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium has a molecular weight of 791.04 g/mol, XLogP of 8.98, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethenesulfonate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;triphenylsulfanium is sourced from PubChem (CID 158128525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).