1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

C37H36F2O8S2 — CID 86712476

IUPAC1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C31H29O3S.C6H8F2O5S/c1-21-18-24(35-27-16-10-8-14-25(27)26-15-9-11-17-28(26)35)19-22(2)30(21)33-20-29(32)34-31(3,4)23-12-6-5-7-13-23;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h5-19H,20H2,1-4H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyBIPGWGJJCFQVPH-UHFFFAOYSA-M
MW710.82 g/mol
LogP8.45
Rot. Bonds10

About 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate

1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (PubChem CID 86712476) has the molecular formula C37H36F2O8S2 and a molecular weight of 710.82 g/mol. Its IUPAC name is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.

Molecular Properties

Compound Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
PubChem CID86712476
Molecular FormulaC37H36F2O8S2
Molecular Weight710.82 g/mol
Exact Mass710.18
IUPAC Name1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate
SMILESC=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1
InChIInChI=1S/C31H29O3S.C6H8F2O5S/c1-21-18-24(35-27-16-10-8-14-25(27)26-15-9-11-17-28(26)35)19-22(2)30(21)33-20-29(32)34-31(3,4)23-12-6-5-7-13-23;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h5-19H,20H2,1-4H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1
InChIKeyBIPGWGJJCFQVPH-UHFFFAOYSA-M
XLogP8.45
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

(tert-Butoxycarbonylmethoxynaphthyl)-diphenylsulfonium triflate
CID 16213835
Methyl 2-[4-[3-[4-[4-[3-[4-(2-methoxy-2-oxoethoxy)-3-methylphenyl]sulfanylpropyl]-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)phenyl]propylsulfanyl]-2-methylphenoxy]acetate
CID 10327967
[4-(3-{4'-[3-(4-Methoxycarbonylmethoxy-3-methyl-phenylsulfanyl)-propyl]-2,2'-bis-trifluoromethyl-biphenyl-4-yl)-propylsulfanyl)-2-methyl-phenoxy]-acetic acid methyl ester
CID 10463020
[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
(3-Methylphenyl)-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium;trifluoromethanesulfonate
CID 22901797
Ethyl 2-methyl-2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]butanoate
CID 24990050
Tert-butyl 2-[4-[(3-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57142736
Tert-butyl 2-[4-[(2-methylphenyl)-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenoxy]acetate
CID 57211570

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The IUPAC name of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate (CID 86712476) is 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate.
What is the SMILES notation for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The canonical SMILES for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is C=C(C)C(=O)OCC(F)(F)S(=O)(=O)[O-].Cc1cc(-[s+]2c3ccccc3c3ccccc32)cc(C)c1OCC(=O)OC(C)(C)c1ccccc1.
What is the InChIKey of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
The InChIKey is BIPGWGJJCFQVPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H29O3S.C6H8F2O5S/c1-21-18-24(35-27-16-10-8-14-25(27)26-15-9-11-17-28(26)35)19-22(2)30(21)33-20-29(32)34-31(3,4)23-12-6-5-7-13-23;1-4(2)5(9)13-3-6(7,8)14(10,11)12/h5-19H,20H2,1-4H3;1,3H2,2H3,(H,10,11,12)/q+1;/p-1.
What are the key properties of 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate?
1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate has a molecular weight of 710.82 g/mol, XLogP of 8.45, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethanesulfonate;2-phenylpropan-2-yl 2-(4-dibenzothiophen-5-ium-5-yl-2,6-dimethylphenoxy)acetate is sourced from PubChem (CID 86712476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).