1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium

C84H76F4I4O26S6 — CID 167660702

IUPAC1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium
SMILESCOC(=O)c1c(I)cc(I)cc1OC(=O)CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(O)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C1OCC2OC3(OC12)C1CC2CC3CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C1
InChIInChI=1S/C28H21I2O6S2.C26H18I2O5S2.C17H20F2O9S.C13H18F2O6S/c1-35-28(32)27-24(30)16-19(29)17-25(27)36-26(31)18-38(33,34)23-14-12-22(13-15-23)37(20-8-4-2-5-9-20)21-10-6-3-7-11-21;27-23-15-18(29)16-24(28)26(23)33-25(30)17-35(31,32)22-13-11-21(12-14-22)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20;18-16(19,29(22,23)24)7-26-14(21)15-3-8-1-9(4-15)17(10(2-8)5-15)27-11-6-25-13(20)12(11)28-17;14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h2-17H,18H2,1H3;1-16H,17H2;8-12H,1-7H2,(H,22,23,24);8-9,17H,1-7H2,(H,18,19,20)/q+1;;;/p-1
InChIKeyRXLGMVOONLHMRK-UHFFFAOYSA-M
MW2277.52 g/mol
LogP13.76
Rot. Bonds23

About 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium

1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium (PubChem CID 167660702) has the molecular formula C84H76F4I4O26S6 and a molecular weight of 2277.52 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium
PubChem CID167660702
Molecular FormulaC84H76F4I4O26S6
Molecular Weight2277.52 g/mol
Exact Mass2275.91
IUPAC Name1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium
SMILESCOC(=O)c1c(I)cc(I)cc1OC(=O)CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(O)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C1OCC2OC3(OC12)C1CC2CC3CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C1
InChIInChI=1S/C28H21I2O6S2.C26H18I2O5S2.C17H20F2O9S.C13H18F2O6S/c1-35-28(32)27-24(30)16-19(29)17-25(27)36-26(31)18-38(33,34)23-14-12-22(13-15-23)37(20-8-4-2-5-9-20)21-10-6-3-7-11-21;27-23-15-18(29)16-24(28)26(23)33-25(30)17-35(31,32)22-13-11-21(12-14-22)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20;18-16(19,29(22,23)24)7-26-14(21)15-3-8-1-9(4-15)17(10(2-8)5-15)27-11-6-25-13(20)12(11)28-17;14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h2-17H,18H2,1H3;1-16H,17H2;8-12H,1-7H2,(H,22,23,24);8-9,17H,1-7H2,(H,18,19,20)/q+1;;;/p-1
InChIKeyRXLGMVOONLHMRK-UHFFFAOYSA-M
XLogP13.76
TPSA399.40 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002277.52
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium with MolForge

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Related Compounds

2-[2-[2-(2,2-Dimethylbutanoyloxy)acetyl]oxy-3,5-diiodobenzoyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;10-phenylphenoxathiin-10-ium
CID 158042635
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;triphenylsulfanium
CID 160320368
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate;(4-hydroxy-3,5-dimethylphenyl) 2,2-dimethylbutanoate;(4-hydroxyphenyl) benzoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;5-phenyldibenzothiophen-5-ium;2,3,5-triiodobenzoate;triphenylsulfanium
CID 160599213
2-Butan-2-yl-4,6-diiodophenol;4-butan-2-ylphenol;bis(2-[3-(2,2-dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-3,3,3-trifluoropropane-1-sulfonate);(4-hydroxy-3-iodophenyl) 2,2-dimethylbutanoate;(4-iodo-5-methyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;bis(5-phenyldibenzothiophen-5-ium)
CID 161143094
3-(4-Acetyloxy-3,5-diiodophenyl)-2,2-difluoro-3-hydroxypropanoate;benzene;(4-tert-butylphenyl)-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]iodanium;[cyclohexylsulfonyl(methylsulfonyl)methyl]sulfonylcyclohexane;2-ethoxyethyl-phenyl-[2-(2,2,2-trifluoroethoxycarbonyl)phenyl]sulfanium;[4-(4-iodobenzoyl)oxy-2-(2,2,2-trifluoroethoxycarbonyl)phenyl]-diphenylsulfanium;(4-methoxycarbonylphenyl)-(2,4,6-trimethoxyphenyl)iodanium;3,3,3-trifluoro-2-hydroxy-2-methylpropanoate;4,4,4-trifluoro-3-methyl-3-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutanoate
CID 165049065
2-[(3-carboxy-1-adamantyl)oxy]-2,2-difluoroacetate;2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate;2,2-difluoro-2-[(E)-4-(4-hydroxy-3,5-diiodophenyl)but-3-en-2-yl]oxyacetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)-1-phenylprop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoxy]acetate;2,2-difluoro-2-[(E)-3-(4-iodophenyl)prop-2-enoxy]acetate;2-[4-(2,4-dioxaspiro[5.5]undecan-3-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1,3-dithian-2-yl)-2,6-diiodophenoxy]-2,2-difluoroacetate;2-[4-(1-ethylcyclopentyl)oxycarbonyl-2-fluorophenoxy]-2,2-difluoroacetate
CID 165097153

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium?
The IUPAC name of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium (CID 167660702) is 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium.
What is the SMILES notation for 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium?
The canonical SMILES for 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium is COC(=O)c1c(I)cc(I)cc1OC(=O)CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C(CS(=O)(=O)c1ccc([S+](c2ccccc2)c2ccccc2)cc1)Oc1c(I)cc(O)cc1I.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.O=C1OCC2OC3(OC12)C1CC2CC3CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C2)C1.
What is the InChIKey of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium?
The InChIKey is RXLGMVOONLHMRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H21I2O6S2.C26H18I2O5S2.C17H20F2O9S.C13H18F2O6S/c1-35-28(32)27-24(30)16-19(29)17-25(27)36-26(31)18-38(33,34)23-14-12-22(13-15-23)37(20-8-4-2-5-9-20)21-10-6-3-7-11-21;27-23-15-18(29)16-24(28)26(23)33-25(30)17-35(31,32)22-13-11-21(12-14-22)34(19-7-3-1-4-8-19)20-9-5-2-6-10-20;18-16(19,29(22,23)24)7-26-14(21)15-3-8-1-9(4-15)17(10(2-8)5-15)27-11-6-25-13(20)12(11)28-17;14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11/h2-17H,18H2,1H3;1-16H,17H2;8-12H,1-7H2,(H,22,23,24);8-9,17H,1-7H2,(H,18,19,20)/q+1;;;/p-1.
What are the key properties of 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium?
1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium has a molecular weight of 2277.52 g/mol, XLogP of 13.76, 23 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate;1,1-difluoro-2-(4-oxospiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,4'-adamantane]-1'-carbonyl)oxyethanesulfonate;[4-[2-(3,5-diiodo-2-methoxycarbonylphenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium;[4-[2-(4-hydroxy-2,6-diiodophenoxy)-2-oxoethyl]sulfonylphenyl]-diphenylsulfanium is sourced from PubChem (CID 167660702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).