2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate

C118H74F25I8O46S2-11 — CID 165097491

IUPAC2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].COCCOC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].COc1ccc(OC(F)(F)C(=O)[O-])cc1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1ccc(F)cc1.O=C([O-])C(F)(F)Oc1ccc(F)cc1F.O=C([O-])C(F)(F)Oc1ccc(I)cc1.O=C([O-])C(F)(F)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.O=C([O-])C(F)(F)Oc1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(c1ccc(O)cc1)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C15H10F2O5.C14H10F2O6S.C14H10F2O5S.C13H12F2I2O5.C12H10F2I2O6.C9H8F2O4.C9H8F2O3.C8H4F4O3.C8H5F3O3.C8H3F2I3O3.C8H5F2IO3/c16-15(17,14(20)21)22-12-7-3-10(4-8-12)13(19)9-1-5-11(18)6-2-9;15-14(16,13(18)19)22-10-3-7-12(8-4-10)23(20,21)11-5-1-9(17)2-6-11;15-14(16,13(17)18)21-10-6-8-12(9-7-10)22(19,20)11-4-2-1-3-5-11;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;1-20-2-3-21-10(17)7-4-6(15)5-8(16)9(7)22-12(13,14)11(18)19;1-14-6-2-4-7(5-3-6)15-9(10,11)8(12)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-4-1-2-6(5(10)3-4)15-8(11,12)7(13)14;9-5-1-3-6(4-2-5)14-8(10,11)7(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h1-8,18H,(H,20,21);1-8,17H,(H,18,19);1-9H,(H,17,18);4-5H,1-3H3,(H,19,20);4-5H,2-3H2,1H3,(H,18,19);2-5H,1H3,(H,12,13);2-5H,1H3,(H,12,13);1-3H,(H,13,14);1-4H,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13)/p-11
InChIKeyXTEAKVDXDALMGS-UHFFFAOYSA-C
MW3782.16 g/mol
LogP13.13
Rot. Bonds45

About 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate

2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate (PubChem CID 165097491) has the molecular formula C118H74F25I8O46S2-11 and a molecular weight of 3782.16 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
PubChem CID165097491
Molecular FormulaC118H74F25I8O46S2-11
Molecular Weight3782.16 g/mol
Exact Mass3780.49
IUPAC Name2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate
SMILESCC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].COCCOC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].COc1ccc(OC(F)(F)C(=O)[O-])cc1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1ccc(F)cc1.O=C([O-])C(F)(F)Oc1ccc(F)cc1F.O=C([O-])C(F)(F)Oc1ccc(I)cc1.O=C([O-])C(F)(F)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.O=C([O-])C(F)(F)Oc1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(c1ccc(O)cc1)c1ccc(OC(F)(F)C(=O)[O-])cc1
InChIInChI=1S/C15H10F2O5.C14H10F2O6S.C14H10F2O5S.C13H12F2I2O5.C12H10F2I2O6.C9H8F2O4.C9H8F2O3.C8H4F4O3.C8H5F3O3.C8H3F2I3O3.C8H5F2IO3/c16-15(17,14(20)21)22-12-7-3-10(4-8-12)13(19)9-1-5-11(18)6-2-9;15-14(16,13(18)19)22-10-3-7-12(8-4-10)23(20,21)11-5-1-9(17)2-6-11;15-14(16,13(17)18)21-10-6-8-12(9-7-10)22(19,20)11-4-2-1-3-5-11;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;1-20-2-3-21-10(17)7-4-6(15)5-8(16)9(7)22-12(13,14)11(18)19;1-14-6-2-4-7(5-3-6)15-9(10,11)8(12)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-4-1-2-6(5(10)3-4)15-8(11,12)7(13)14;9-5-1-3-6(4-2-5)14-8(10,11)7(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h1-8,18H,(H,20,21);1-8,17H,(H,18,19);1-9H,(H,17,18);4-5H,1-3H3,(H,19,20);4-5H,2-3H2,1H3,(H,18,19);2-5H,1H3,(H,12,13);2-5H,1H3,(H,12,13);1-3H,(H,13,14);1-4H,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13)/p-11
InChIKeyXTEAKVDXDALMGS-UHFFFAOYSA-C
XLogP13.13
TPSA739.83 Ų
H-Bond Donors2
H-Bond Acceptors46
Rotatable Bonds45
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003782.16
LogP ≤ 513.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate with MolForge

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Related Compounds

1,1-Difluoro-2-[4-(2,3,6-triiodobenzoyl)oxybutanoyloxy]ethanesulfonate;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;tris(diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium);2,3,5,6-tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate;3,3,3-trifluoro-2-(2-hydroxy-3,6-diiodobenzoyl)oxypropane-1-sulfonate;1,1,1-trifluoro-3-methylsulfonyl-3-(trifluoromethylsulfonyl)propane
CID 157169574
Bis(bis(4-tert-butylphenyl)iodanium);diphenyliodanium;1,1,2,2,3,3-hexafluorobutane-1-sulfonate;3-hydroxy-2-methoxy-1,2-diphenylpropan-1-one;1-(4-hydroxyphenyl)ethanone;methanesulfonate;4-methylbenzenesulfonate;[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;hexafluorophosphate
CID 157581523
CID 158336787
CID 158336787
2-[4-Bis(3,5-dimethylphenyl)sulfonio-2,6-dimethylphenoxy]-1,1-difluoropropane-1-sulfonate;2-[4-bis(4-hydroxyphenyl)sulfoniophenoxy]-1,1-difluoropropane-1-sulfonate;2-[2-(4-diphenylsulfoniophenoxy)acetyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)benzoyl]oxy-1,1-difluoropropane-1-sulfonate;2-[4-(4-diphenylsulfoniophenoxy)butanoyloxy]-1,1-difluoropropane-1-sulfonate;2-[3-(4-diphenylsulfoniophenoxy)propanoyloxy]-1,1-difluoropropane-1-sulfonate
CID 159325821
2,2-Difluoro-2-[[4-fluoro-3-(1-methylcyclopentyl)oxyphenyl]methoxy]acetate;2,2-difluoro-2-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyethoxy]acetate;2,2-difluoro-2-[4-iodo-2-(2,2,2-trifluoroethoxycarbonyl)phenoxy]acetate;2,2-difluoro-2-[[3-(2,4,6-triiodophenoxy)carbonyl-1-adamantyl]oxy]acetate;2,2-difluoro-2-[2-(2,4,6-triiodophenoxy)ethoxy]acetate;(4-fluoro-3-hydroxyphenyl)-diphenylsulfanium;tetrakis(triphenylsulfanium)
CID 159471761
1,1-Difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonic acid;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-(2-hydroxy-3,5-diiodobenzoyl)oxyethanesulfonic acid;2-(3-hydroxy-2,4,6-triiodobenzoyl)oxyethanesulfonic acid;2-[2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoyloxy]ethanesulfonic acid;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonic acid;2-(2,4,5-triiodophenoxy)ethanesulfonic acid
CID 160329757
(4-Tert-butylphenyl)-diphenylsulfanium;2-(2-carboxy-4,6-diiodophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(5-hydroxy-2-iodophenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate;(4-hydroxyphenyl)-diphenylsulfanium;tris(triphenylsulfanium)
CID 160605788
1,1-Difluoro-2-(4-iodophenoxy)-2-oxoethanesulfonate;1,1-difluoro-3-(4-iodophenyl)-2-oxopropane-1-sulfonate;1,1-difluoro-2-oxo-2-[2-(2,3,5-triiodobenzoyl)oxyethoxy]ethanesulfonate;1,1-difluoro-2-oxo-2-(2,4,6-triiodophenoxy)ethanesulfonate;1,1,2,2,3,3-hexafluoro-3-(4-iodophenoxy)sulfonylpropane-1-sulfonate;1,1,2,2,3,3-hexafluoro-3-(2,4,6-triiodophenoxy)sulfonylpropane-1-sulfonate;1,1,2,2-tetrafluoro-4-(2-hydroxy-3,5-diiodobenzoyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(4-iodobenzoyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonate;1,1,2,2-tetrafluoro-4-(2,4,6-triiodobenzoyl)oxybutane-1-sulfonate
CID 161975548
2,5-Diiodobenzene-1,4-diol;4-fluoro-2-hydroxybenzoic acid;2-hydroxy-4-(4-hydroxy-2,5-diiodophenoxy)benzoic acid;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
CID 165021299
Diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;diphenyl-[4-[2-(2,4,6-triiodophenoxy)ethoxy]phenyl]sulfanium;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate;4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl 2,3,6-triiodobenzoate
CID 167657543
Diphenyl-[4-[2-(2,3,4,6-tetraiodophenoxy)ethoxy]phenyl]sulfanium;diphenyl-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 2,3,6-triiodobenzoate;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-3,6-diiodobenzoate
CID 167687080
[4-[4-[2-[2-[4-(4-Hydroxyphenyl)sulfonylphenoxy]ethoxy]ethoxy]phenyl]sulfonylphenyl] 2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 90734010

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The IUPAC name of 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate (CID 165097491) is 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate.
What is the SMILES notation for 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The canonical SMILES for 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate is CC(C)(C)OC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].COCCOC(=O)c1cc(I)cc(I)c1OC(F)(F)C(=O)[O-].COc1ccc(OC(F)(F)C(=O)[O-])cc1.Cc1ccc(OC(F)(F)C(=O)[O-])cc1.O=C([O-])C(F)(F)Oc1c(I)cc(I)cc1I.O=C([O-])C(F)(F)Oc1ccc(F)cc1.O=C([O-])C(F)(F)Oc1ccc(F)cc1F.O=C([O-])C(F)(F)Oc1ccc(I)cc1.O=C([O-])C(F)(F)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1.O=C([O-])C(F)(F)Oc1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(c1ccc(O)cc1)c1ccc(OC(F)(F)C(=O)[O-])cc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
The InChIKey is XTEAKVDXDALMGS-UHFFFAOYSA-C. The full InChI is InChI=1S/C15H10F2O5.C14H10F2O6S.C14H10F2O5S.C13H12F2I2O5.C12H10F2I2O6.C9H8F2O4.C9H8F2O3.C8H4F4O3.C8H5F3O3.C8H3F2I3O3.C8H5F2IO3/c16-15(17,14(20)21)22-12-7-3-10(4-8-12)13(19)9-1-5-11(18)6-2-9;15-14(16,13(18)19)22-10-3-7-12(8-4-10)23(20,21)11-5-1-9(17)2-6-11;15-14(16,13(17)18)21-10-6-8-12(9-7-10)22(19,20)11-4-2-1-3-5-11;1-12(2,3)22-10(18)7-4-6(16)5-8(17)9(7)21-13(14,15)11(19)20;1-20-2-3-21-10(17)7-4-6(15)5-8(16)9(7)22-12(13,14)11(18)19;1-14-6-2-4-7(5-3-6)15-9(10,11)8(12)13;1-6-2-4-7(5-3-6)14-9(10,11)8(12)13;9-4-1-2-6(5(10)3-4)15-8(11,12)7(13)14;9-5-1-3-6(4-2-5)14-8(10,11)7(12)13;9-8(10,7(14)15)16-6-4(12)1-3(11)2-5(6)13;9-8(10,7(12)13)14-6-3-1-5(11)2-4-6/h1-8,18H,(H,20,21);1-8,17H,(H,18,19);1-9H,(H,17,18);4-5H,1-3H3,(H,19,20);4-5H,2-3H2,1H3,(H,18,19);2-5H,1H3,(H,12,13);2-5H,1H3,(H,12,13);1-3H,(H,13,14);1-4H,(H,12,13);1-2H,(H,14,15);1-4H,(H,12,13)/p-11.
What are the key properties of 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate?
2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate has a molecular weight of 3782.16 g/mol, XLogP of 13.13, 45 rotatable bonds, 2 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)phenoxy]-2,2-difluoroacetate;2,2-difluoro-2-(4-fluorophenoxy)acetate;2,2-difluoro-2-[4-(4-hydroxybenzoyl)phenoxy]acetate;2,2-difluoro-2-[4-(4-hydroxyphenyl)sulfonylphenoxy]acetate;2,2-difluoro-2-(4-iodophenoxy)acetate;2,2-difluoro-2-(4-methoxyphenoxy)acetate;2,2-difluoro-2-(4-methylphenoxy)acetate;2-(2,4-difluorophenoxy)-2,2-difluoroacetate;2,2-difluoro-2-(2,4,6-triiodophenoxy)acetate;2-[2,4-diiodo-6-(2-methoxyethoxycarbonyl)phenoxy]-2,2-difluoroacetate;2-[2,4-diiodo-6-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]-2,2-difluoroacetate is sourced from PubChem (CID 165097491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).