2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)

C80H70F4I4N4O16S2+2 — CID 165109208

IUPAC2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)
SMILESC.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)c(I)c1.O=C(Oc1cc(I)c(O)c(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14F2I2O7.2C18H15S.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c1-18(19,20)17(26)29-14-7-4-6-11(16(25)28-13(6)14)10(7)15(24)27-5-2-8(21)12(23)9(22)3-5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-7-1-4(2-8(17)12(7)19)22-14(20)9-5-3-6-10(9)15(21)23-13(6)11(5)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2-3,6-7,10-11,13-14,23H,4H2,1H3;2*1-15H;1-2,5-6,9-11,13,18-19H,3H2;1-6H;1H3,(H,6,7);1H4/q;2*+1;;;;
InChIKeyZQZJDQUQFNVQHW-UHFFFAOYSA-N
MW1991.19 g/mol
LogP16.08
Rot. Bonds13

About 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)

2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium) (PubChem CID 165109208) has the molecular formula C80H70F4I4N4O16S2+2 and a molecular weight of 1991.19 g/mol. Its IUPAC name is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium).

Molecular Properties

Compound Name2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)
PubChem CID165109208
Molecular FormulaC80H70F4I4N4O16S2+2
Molecular Weight1991.19 g/mol
Exact Mass1990.03
IUPAC Name2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)
SMILESC.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)c(I)c1.O=C(Oc1cc(I)c(O)c(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H14F2I2O7.2C18H15S.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c1-18(19,20)17(26)29-14-7-4-6-11(16(25)28-13(6)14)10(7)15(24)27-5-2-8(21)12(23)9(22)3-5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-7-1-4(2-8(17)12(7)19)22-14(20)9-5-3-6-10(9)15(21)23-13(6)11(5)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2-3,6-7,10-11,13-14,23H,4H2,1H3;2*1-15H;1-2,5-6,9-11,13,18-19H,3H2;1-6H;1H3,(H,6,7);1H4/q;2*+1;;;;
InChIKeyZQZJDQUQFNVQHW-UHFFFAOYSA-N
XLogP16.08
TPSA282.20 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001991.19
LogP ≤ 516.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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'}

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Related Compounds

2,2-Difluoropropanoic acid;di(imidazol-1-yl)methanone;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide
CID 159663971
2-(2,2-Difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
CID 164960105
Di(imidazol-1-yl)methanone;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;1,1,1,3,3-pentafluorobutan-2-ol;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium)
CID 164984963
2,2-Difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)
CID 164988785
Di(imidazol-1-yl)methanone;bis(diphenyliodanium);methane;1,1,1,3,3-pentafluorobutan-2-yl 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;1,1,1,3,3-pentafluorobutan-2-yl 5-oxo-2-(2,4,6-triiodophenoxy)carbonyloxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,4,6-triiodophenol
CID 165006705
2,2-Difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis((4-iodophenyl)-bis[4-(trifluoromethyl)phenyl]sulfanium);methane
CID 165025601
2,2-Difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-iodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-iodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis(triphenylsulfanium);iodide
CID 165036968
2-(2,2-Difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane
CID 165045718
2-(2,2-Difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-3,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,6-diiodophenol;methane;bis(triphenylsulfanium)
CID 165058518
2,2-Difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-2,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-2,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;bis([4-(4-iodophenoxy)phenyl]-diphenylsulfanium);methane
CID 165095707
2-(2,2-Difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid;di(imidazol-1-yl)methanone;[4-(4-hydroxy-2,5-diiodophenoxy)phenyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;4-(4-hydroxyphenoxy)-2,5-diiodophenol;methane;bis(triphenylsulfanium)
CID 165110382
Di(imidazol-1-yl)methanone;2,6-diiodobenzene-1,4-diol;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 165005096

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)?
The IUPAC name of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium) (CID 165109208) is 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium).
What is the SMILES notation for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)?
The canonical SMILES for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium) is C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(I)c(O)c(I)c1.O=C(Oc1cc(I)c(O)c(I)c1)C1C2CC3C(OC(=O)C31)C2O.O=C(n1ccnc1)n1ccnc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)?
The InChIKey is ZQZJDQUQFNVQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2I2O7.2C18H15S.C15H12I2O6.C7H6N4O.C3H4F2O2.CH4/c1-18(19,20)17(26)29-14-7-4-6-11(16(25)28-13(6)14)10(7)15(24)27-5-2-8(21)12(23)9(22)3-5;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-7-1-4(2-8(17)12(7)19)22-14(20)9-5-3-6-10(9)15(21)23-13(6)11(5)18;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2-3,6-7,10-11,13-14,23H,4H2,1H3;2*1-15H;1-2,5-6,9-11,13,18-19H,3H2;1-6H;1H3,(H,6,7);1H4/q;2*+1;;;;.
What are the key properties of 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium)?
2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium) has a molecular weight of 1991.19 g/mol, XLogP of 16.08, 13 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(4-hydroxy-3,5-diiodophenyl) 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;methane;bis(triphenylsulfanium) is sourced from PubChem (CID 165109208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).