1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate

C88H74F18I10O41S5-4 — CID 159070839

IUPAC1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESCC(F)(F)C(OC(=O)CCCOC(=O)c1ccc(I)cc1)C(F)(F)F.CC(OC(=O)COC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)O.CC(OC(=O)COC(=O)c1ccccc1I)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cccc(I)c1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H16F3IO9S.C17H16F3I3O7S.C15H14F5IO4.C13H12F3IO7S.C12H9F2I3O7S.C12H11F2IO7S/c20-19(21,22)13(6-33(27,28)29)32-16(24)7-1-2-10(23)12(4-7)31-17(25)14-8-3-9-11(5-8)30-18(26)15(9)14;18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;1-14(16,17)13(15(18,19)20)25-11(22)3-2-8-24-12(23)9-4-6-10(21)7-5-9;14-13(15,16)10(7-25(20,21)22)24-11(18)4-5-23-12(19)8-2-1-3-9(17)6-8;1-5(12(13,14)25(20,21)22)24-9(18)4-23-11(19)7-2-6(15)3-8(16)10(7)17;1-7(12(13,14)23(18,19)20)22-10(16)6-21-11(17)8-4-2-3-5-9(8)15/h1-2,4,8-9,11,13-15H,3,5-6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);4-7,13H,2-3,8H2,1H3;1-3,6,10H,4-5,7H2,(H,20,21,22);2-3,5H,4H2,1H3,(H,20,21,22);2-5,7H,6H2,1H3,(H,18,19,20)/p-4
InChIKeyJZPXZQOZWNGYHL-UHFFFAOYSA-J
MW3558.86 g/mol
LogP17.06
Rot. Bonds38

About 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate

1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 159070839) has the molecular formula C88H74F18I10O41S5-4 and a molecular weight of 3558.86 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
PubChem CID159070839
Molecular FormulaC88H74F18I10O41S5-4
Molecular Weight3558.86 g/mol
Exact Mass3557.25
IUPAC Name1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate
SMILESCC(F)(F)C(OC(=O)CCCOC(=O)c1ccc(I)cc1)C(F)(F)F.CC(OC(=O)COC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)O.CC(OC(=O)COC(=O)c1ccccc1I)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cccc(I)c1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C19H16F3IO9S.C17H16F3I3O7S.C15H14F5IO4.C13H12F3IO7S.C12H9F2I3O7S.C12H11F2IO7S/c20-19(21,22)13(6-33(27,28)29)32-16(24)7-1-2-10(23)12(4-7)31-17(25)14-8-3-9-11(5-8)30-18(26)15(9)14;18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;1-14(16,17)13(15(18,19)20)25-11(22)3-2-8-24-12(23)9-4-6-10(21)7-5-9;14-13(15,16)10(7-25(20,21)22)24-11(18)4-5-23-12(19)8-2-1-3-9(17)6-8;1-5(12(13,14)25(20,21)22)24-9(18)4-23-11(19)7-2-6(15)3-8(16)10(7)17;1-7(12(13,14)23(18,19)20)22-10(16)6-21-11(17)8-4-2-3-5-9(8)15/h1-2,4,8-9,11,13-15H,3,5-6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);4-7,13H,2-3,8H2,1H3;1-3,6,10H,4-5,7H2,(H,20,21,22);2-3,5H,4H2,1H3,(H,20,21,22);2-5,7H,6H2,1H3,(H,18,19,20)/p-4
InChIKeyJZPXZQOZWNGYHL-UHFFFAOYSA-J
XLogP17.06
TPSA625.07 Ų
H-Bond Donors1
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003558.86
LogP ≤ 517.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
The IUPAC name of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate (CID 159070839) is 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
The canonical SMILES for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate is CC(F)(F)C(OC(=O)CCCOC(=O)c1ccc(I)cc1)C(F)(F)F.CC(OC(=O)COC(=O)c1cc(I)cc(I)c1I)C(F)(F)S(=O)(=O)O.CC(OC(=O)COC(=O)c1ccccc1I)C(F)(F)S(=O)(=O)[O-].O=C(CCOC(=O)c1cccc(I)c1)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(OC(CS(=O)(=O)[O-])C(F)(F)F)c1ccc(I)c(OC(=O)C2C3CC4OC(=O)C2C4C3)c1.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)CC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
The InChIKey is JZPXZQOZWNGYHL-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H16F3IO9S.C17H16F3I3O7S.C15H14F5IO4.C13H12F3IO7S.C12H9F2I3O7S.C12H11F2IO7S/c20-19(21,22)13(6-33(27,28)29)32-16(24)7-1-2-10(23)12(4-7)31-17(25)14-8-3-9-11(5-8)30-18(26)15(9)14;18-17(19,20)13(7-31(26,27)28)30-15(24)8-1-3-10(4-2-8)29-16(25)11-5-9(21)6-12(22)14(11)23;1-14(16,17)13(15(18,19)20)25-11(22)3-2-8-24-12(23)9-4-6-10(21)7-5-9;14-13(15,16)10(7-25(20,21)22)24-11(18)4-5-23-12(19)8-2-1-3-9(17)6-8;1-5(12(13,14)25(20,21)22)24-9(18)4-23-11(19)7-2-6(15)3-8(16)10(7)17;1-7(12(13,14)23(18,19)20)22-10(16)6-21-11(17)8-4-2-3-5-9(8)15/h1-2,4,8-9,11,13-15H,3,5-6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);4-7,13H,2-3,8H2,1H3;1-3,6,10H,4-5,7H2,(H,20,21,22);2-3,5H,4H2,1H3,(H,20,21,22);2-5,7H,6H2,1H3,(H,18,19,20)/p-4.
What are the key properties of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate?
1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 3558.86 g/mol, XLogP of 17.06, 38 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonate;1,1-difluoro-2-[2-(2,3,5-triiodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;[4-oxo-4-(1,1,1,3,3-pentafluorobutan-2-yloxy)butyl] 4-iodobenzoate;3,3,3-trifluoro-2-[3-(3-iodobenzoyl)oxypropanoyloxy]propane-1-sulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 159070839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).