1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium

C119H128F13O22S5+3 — CID 161428009

IUPAC1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
SMILESC=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.COCCOCCOc1ccc([S+](c2ccc(OCCOCCOC)cc2)c2ccc(OCCOCCOC)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H45O9S.C18H13S.2C18H15S.2C9H12F4O2.C8H10F2O7S.C6H7F3O2/c1-34-16-19-37-22-25-40-28-4-10-31(11-5-28)43(32-12-6-29(7-13-32)41-26-23-38-20-17-35-2)33-14-8-30(9-15-33)42-27-24-39-21-18-36-3;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-6(2)7(14)15-5-4-9(12,13)8(3,10)11;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;1-4(2)5(10)11-3-6(7,8)9/h4-15H,16-27H2,1-3H3;1-13H;2*1-15H;2*1,4-5H2,2-3H3;1,3-4H2,2H3,(H,13,14,15);1,3H2,2H3/q4*+1;;;;/p-1
InChIKeyVXPZXBHVJPVVRP-UHFFFAOYSA-M
MW2317.62 g/mol
LogP27.23
Rot. Bonds49

About 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium

1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium (PubChem CID 161428009) has the molecular formula C119H128F13O22S5+3 and a molecular weight of 2317.62 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
PubChem CID161428009
Molecular FormulaC119H128F13O22S5+3
Molecular Weight2317.62 g/mol
Exact Mass2315.73
IUPAC Name1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium
SMILESC=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.COCCOCCOc1ccc([S+](c2ccc(OCCOCCOC)cc2)c2ccc(OCCOCCOC)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H45O9S.C18H13S.2C18H15S.2C9H12F4O2.C8H10F2O7S.C6H7F3O2/c1-34-16-19-37-22-25-40-28-4-10-31(11-5-28)43(32-12-6-29(7-13-32)41-26-23-38-20-17-35-2)33-14-8-30(9-15-33)42-27-24-39-21-18-36-3;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-6(2)7(14)15-5-4-9(12,13)8(3,10)11;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;1-4(2)5(10)11-3-6(7,8)9/h4-15H,16-27H2,1-3H3;1-13H;2*1-15H;2*1,4-5H2,2-3H3;1,3-4H2,2H3,(H,13,14,15);1,3H2,2H3/q4*+1;;;;/p-1
InChIKeyVXPZXBHVJPVVRP-UHFFFAOYSA-M
XLogP27.23
TPSA271.77 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds49
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002317.62
LogP ≤ 527.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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

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Related Compounds

[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;4-(trifluoromethyl)benzenesulfonate
CID 22057148
[4-[2-[(2-Methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2-(trifluoromethyl)benzenesulfonate
CID 22057219
2,4-Bis(trifluoromethyl)benzenesulfonate;[2,6-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 22057329
[2,6-Dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;2,4,6-tris(trifluoromethyl)benzenesulfonate
CID 22057508
(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901765
[(2-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-lambda4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 57211569
Tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57211570
5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712465
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712476
1,1-Difluoro-2-(2-phenoxyacetyl)oxyethanesulfonic acid;(2-methylphenyl)-diphenylsulfanium
CID 87386428
Tert-butyl 2-[4-[diphenyl-[2-(trifluoromethyl)phenyl]sulfonyloxy-lambda4-sulfanyl]phenoxy]acetate
CID 87489911
Tert-butyl 2-[4-[(2,6-difluorophenyl)sulfonyloxy-diphenyl-lambda4-sulfanyl]-3,5-dimethylphenoxy]acetate
CID 87489920

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The IUPAC name of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium (CID 161428009) is 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The canonical SMILES for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium is C=C(C)C(=O)OCC(=O)OCC(F)(F)S(=O)(=O)[O-].C=C(C)C(=O)OCC(F)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.C=C(C)C(=O)OCCC(F)(F)C(C)(F)F.COCCOCCOc1ccc([S+](c2ccc(OCCOCCOC)cc2)c2ccc(OCCOCCOC)cc2)cc1.c1ccc(-[s+]2c3ccccc3c3ccccc32)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
The InChIKey is VXPZXBHVJPVVRP-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H45O9S.C18H13S.2C18H15S.2C9H12F4O2.C8H10F2O7S.C6H7F3O2/c1-34-16-19-37-22-25-40-28-4-10-31(11-5-28)43(32-12-6-29(7-13-32)41-26-23-38-20-17-35-2)33-14-8-30(9-15-33)42-27-24-39-21-18-36-3;1-2-8-14(9-3-1)19-17-12-6-4-10-15(17)16-11-5-7-13-18(16)19;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-6(2)7(14)15-5-4-9(12,13)8(3,10)11;1-5(2)7(12)16-3-6(11)17-4-8(9,10)18(13,14)15;1-4(2)5(10)11-3-6(7,8)9/h4-15H,16-27H2,1-3H3;1-13H;2*1-15H;2*1,4-5H2,2-3H3;1,3-4H2,2H3,(H,13,14,15);1,3H2,2H3/q4*+1;;;;/p-1.
What are the key properties of 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium?
1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium has a molecular weight of 2317.62 g/mol, XLogP of 27.23, 49 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxyethanesulfonate;5-phenyldibenzothiophen-5-ium;bis(3,3,4,4-tetrafluoropentyl 2-methylprop-2-enoate);2,2,2-trifluoroethyl 2-methylprop-2-enoate;bis(triphenylsulfanium);tris[4-[2-(2-methoxyethoxy)ethoxy]phenyl]sulfanium is sourced from PubChem (CID 161428009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).