1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid

C121H102F24I18O53S7 — CID 159865088

IUPAC1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
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(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1C=CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C18H16F3I3O7S.C17H16F3I3O7S.C17H14F3I3O7S.C17H10F3I3O7S.C15H14F5IO4.C13H12F3IO7S.C12H9F2I3O7S.C12H11F2IO7S/c19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;3*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/h4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,3,5-6,8,10,13H,2,4,7H2,(H,26,27,28);1-6,13H,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)
InChIKeyNRQBMAGWKANMHR-UHFFFAOYSA-N
MW5368.79 g/mol
LogP29.55
Rot. Bonds50

About 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid

1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid (PubChem CID 159865088) has the molecular formula C121H102F24I18O53S7 and a molecular weight of 5368.79 g/mol. Its IUPAC name is 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
PubChem CID159865088
Molecular FormulaC121H102F24I18O53S7
Molecular Weight5368.79 g/mol
Exact Mass5366.58
IUPAC Name1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid
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(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1C=CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C18H16F3I3O7S.C17H16F3I3O7S.C17H14F3I3O7S.C17H10F3I3O7S.C15H14F5IO4.C13H12F3IO7S.C12H9F2I3O7S.C12H11F2IO7S/c19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;3*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/h4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,3,5-6,8,10,13H,2,4,7H2,(H,26,27,28);1-6,13H,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)
InChIKeyNRQBMAGWKANMHR-UHFFFAOYSA-N
XLogP29.55
TPSA801.39 Ų
H-Bond Donors7
H-Bond Acceptors46
Rotatable Bonds50
Heavy Atoms223
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005368.79
LogP ≤ 529.55
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1046

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid 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-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid (CID 159865088) is 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid 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(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(OC1C=CC(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1cc(I)cc(I)c1I.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-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
The InChIKey is NRQBMAGWKANMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3I3O7S.C17H16F3I3O7S.C17H14F3I3O7S.C17H10F3I3O7S.C15H14F5IO4.C13H12F3IO7S.C12H9F2I3O7S.C12H11F2IO7S/c19-18(20,21)14(6-32(27,28)29)31-16(25)10-2-8-1-7(10)3-13(8)30-17(26)11-4-9(22)5-12(23)15(11)24;3*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/h4-5,7-8,10,13-14H,1-3,6H2,(H,27,28,29);5-6,8,10,13H,1-4,7H2,(H,26,27,28);1,3,5-6,8,10,13H,2,4,7H2,(H,26,27,28);1-6,13H,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).
What are the key properties of 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid?
1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid has a molecular weight of 5368.79 g/mol, XLogP of 29.55, 50 rotatable bonds, 7 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxypropane-1-sulfonic acid;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-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxypropane-1-sulfonic acid;3,3,3-trifluoro-2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxypropane-1-sulfonic acid is sourced from PubChem (CID 159865088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).