1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate

C127H81F21I21O49S7-7 — CID 157194729

About 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate (PubChem CID 157194729) has the molecular formula C127H81F21I21O49S7-7 and a molecular weight of 5679.41 g/mol. Its IUPAC name is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
• PubChem CID: 157194729
• Molecular Formula: C127H81F21I21O49S7-7
• Molecular Weight: 5679.41 g/mol
• Exact Mass: 5677.15
• IUPAC Name: 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate
• SMILES: CC(OC(=O)/C=C\C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c12.O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F
• InChI: InChI=1S/C21H10F5I3O7S.C21H20F3I3O7S.C21H13F2I3O7S.C17H10F3I3O7S.C17H16F3I3O7S.C17H10F3I3O7S.C13H9F2I3O7S/c22-20(23,24)19(21(25,26)37(32,33)34)36-18(31)12-6-2-4-9-3-1-5-11(15(9)12)17(30)35-16-13(28)7-10(27)8-14(16)29;22-21(23,24)15(8-35(30,31)32)33-17(28)19-4-10-1-11(5-19)7-20(6-10,9-19)18(29)34-16-13(26)2-12(25)3-14(16)27;1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26;18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23;2*18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23;1-6(13(14,15)26(21,22)23)24-10(19)2-3-11(20)25-12-8(17)4-7(16)5-9(12)18/h1-8,19H,(H,32,33,34);2-3,10-11,15H,1,4-9H2,(H,30,31,32);2-10H,1H3,(H,29,30,31);1-6,13H,7H2,(H,26,27,28);5-6,9-10,13H,1-4,7H2,(H,26,27,28);1-6,13H,7H2,(H,26,27,28);2-6H,1H3,(H,21,22,23)/p-7/b;;;;;;3-2-
• InChIKey: AQCODNACRFNTNS-CHIYSJEWSA-G
• XLogP: 32.63
• TPSA: 768.60 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 42
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5679.41
LogP ≤ 5	32.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The IUPAC name of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate (CID 157194729) is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate.

What is the SMILES notation for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The canonical SMILES for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate is CC(OC(=O)/C=C\C(=O)Oc1c(I)cc(I)cc1I)C(F)(F)S(=O)(=O)[O-].CC(OC(=O)c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12)C(F)(F)S(=O)(=O)[O-].O=C(Oc1c(I)cc(I)cc1I)C12CC3CC(C1)CC(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)(C3)C2.O=C(Oc1c(I)cc(I)cc1I)C1CCCCC1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.O=C(Oc1c(I)cc(I)cc1I)c1ccc(C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F)cc1.O=C(Oc1c(I)cc(I)cc1I)c1cccc2cccc(C(=O)OC(C(F)(F)F)C(F)(F)S(=O)(=O)[O-])c12.O=C(Oc1c(I)cc(I)cc1I)c1ccccc1C(=O)OC(CS(=O)(=O)[O-])C(F)(F)F.

What is the InChIKey of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

The InChIKey is AQCODNACRFNTNS-CHIYSJEWSA-G. The full InChI is InChI=1S/C21H10F5I3O7S.C21H20F3I3O7S.C21H13F2I3O7S.C17H10F3I3O7S.C17H16F3I3O7S.C17H10F3I3O7S.C13H9F2I3O7S/c22-20(23,24)19(21(25,26)37(32,33)34)36-18(31)12-6-2-4-9-3-1-5-11(15(9)12)17(30)35-16-13(28)7-10(27)8-14(16)29;22-21(23,24)15(8-35(30,31)32)33-17(28)19-4-10-1-11(5-19)7-20(6-10,9-19)18(29)34-16-13(26)2-12(25)3-14(16)27;1-10(21(22,23)34(29,30)31)32-19(27)14-6-2-5-13-12(14)4-3-7-15(13)20(28)33-18-16(25)8-11(24)9-17(18)26;18-17(19,20)13(7-31(26,27)28)29-15(24)8-1-3-9(4-2-8)16(25)30-14-11(22)5-10(21)6-12(14)23;2*18-17(19,20)13(7-31(26,27)28)29-15(24)9-3-1-2-4-10(9)16(25)30-14-11(22)5-8(21)6-12(14)23;1-6(13(14,15)26(21,22)23)24-10(19)2-3-11(20)25-12-8(17)4-7(16)5-9(12)18/h1-8,19H,(H,32,33,34);2-3,10-11,15H,1,4-9H2,(H,30,31,32);2-10H,1H3,(H,29,30,31);1-6,13H,7H2,(H,26,27,28);5-6,9-10,13H,1-4,7H2,(H,26,27,28);1-6,13H,7H2,(H,26,27,28);2-6H,1H3,(H,21,22,23)/p-7/b;;;;;;3-2-.

What are the key properties of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate?

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate has a molecular weight of 5679.41 g/mol, XLogP of 32.63, 42 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxypropane-1-sulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[8-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxypropane-1-sulfonate;3,3,3-trifluoro-2-[2-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxypropane-1-sulfonate is sourced from PubChem (CID 157194729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).