1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate

C128H100F6I21O49S7-7 — CID 157210983

About 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (PubChem CID 157210983) has the molecular formula C128H100F6I21O49S7-7 and a molecular weight of 5425.60 g/mol. Its IUPAC name is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• PubChem CID: 157210983
• Molecular Formula: C128H100F6I21O49S7-7
• Molecular Weight: 5425.60 g/mol
• Exact Mass: 5423.33
• IUPAC Name: 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate
• SMILES: O=C(/C=C\C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(C1)CC(C(=O)Oc1c(I)cc(I)cc1I)(C3)C2.O=C(OCCS(=O)(=O)[O-])C1CCC2CC(C(=O)Oc3c(I)cc(I)cc3I)CCC2C1.O=C(OCCS(=O)(=O)[O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.O=C(OCCS(=O)(=O)[O-])c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1
• InChI: InChI=1S/C20H21F2I3O7S.C20H11F2I3O7S.C20H21I3O7S.C20H23I3O7S.C20H13I3O7S.C16H11I3O7S.C12H7F2I3O7S/c2*21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25;21-13-4-14(22)16(15(23)5-13)30-18(25)20-8-11-3-12(9-20)7-19(6-11,10-20)17(24)29-1-2-31(26,27)28;2*21-15-9-16(22)18(17(23)10-15)30-20(25)14-4-2-11-7-13(3-1-12(11)8-14)19(24)29-5-6-31(26,27)28;17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24;13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17/h7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30);4-5,11-12H,1-3,6-10H2,(H,26,27,28);9-14H,1-8H2,(H,26,27,28);1-4,7-10H,5-6H2,(H,26,27,28);1-4,7-8H,5-6H2,(H,22,23,24);1-4H,5H2,(H,20,21,22)/p-7/b;;;;;;2-1-
• InChIKey: ARWSCMXZEBRGJO-FKVFKZOISA-G
• XLogP: 29.13
• TPSA: 768.60 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 42
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5425.60
LogP ≤ 5	29.13
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]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate (CID 157210983) is 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is O=C(/C=C\C(=O)Oc1c(I)cc(I)cc1I)OCC(F)(F)S(=O)(=O)[O-].O=C(OCC(F)(F)S(=O)(=O)[O-])C1CCCC2C(C(=O)Oc3c(I)cc(I)cc3I)CCCC12.O=C(OCC(F)(F)S(=O)(=O)[O-])c1cccc2c(C(=O)Oc3c(I)cc(I)cc3I)cccc12.O=C(OCCS(=O)(=O)[O-])C12CC3CC(C1)CC(C(=O)Oc1c(I)cc(I)cc1I)(C3)C2.O=C(OCCS(=O)(=O)[O-])C1CCC2CC(C(=O)Oc3c(I)cc(I)cc3I)CCC2C1.O=C(OCCS(=O)(=O)[O-])c1ccc(C(=O)Oc2c(I)cc(I)cc2I)cc1.O=C(OCCS(=O)(=O)[O-])c1ccc2cc(C(=O)Oc3c(I)cc(I)cc3I)ccc2c1.

What is the InChIKey of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

The InChIKey is ARWSCMXZEBRGJO-FKVFKZOISA-G. The full InChI is InChI=1S/C20H21F2I3O7S.C20H11F2I3O7S.C20H21I3O7S.C20H23I3O7S.C20H13I3O7S.C16H11I3O7S.C12H7F2I3O7S/c2*21-20(22,33(28,29)30)9-31-18(26)13-5-1-4-12-11(13)3-2-6-14(12)19(27)32-17-15(24)7-10(23)8-16(17)25;21-13-4-14(22)16(15(23)5-13)30-18(25)20-8-11-3-12(9-20)7-19(6-11,10-20)17(24)29-1-2-31(26,27)28;2*21-15-9-16(22)18(17(23)10-15)30-20(25)14-4-2-11-7-13(3-1-12(11)8-14)19(24)29-5-6-31(26,27)28;17-11-7-12(18)14(13(19)8-11)26-16(21)10-3-1-9(2-4-10)15(20)25-5-6-27(22,23)24;13-12(14,25(20,21)22)5-23-9(18)1-2-10(19)24-11-7(16)3-6(15)4-8(11)17/h7-8,11-14H,1-6,9H2,(H,28,29,30);1-8H,9H2,(H,28,29,30);4-5,11-12H,1-3,6-10H2,(H,26,27,28);9-14H,1-8H2,(H,26,27,28);1-4,7-10H,5-6H2,(H,26,27,28);1-4,7-8H,5-6H2,(H,22,23,24);1-4H,5H2,(H,20,21,22)/p-7/b;;;;;;2-1-.

What are the key properties of 1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[(Z)-4-oxo-4-(2,4,6-triiodophenoxy)but-2-enoyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate has a molecular weight of 5425.60 g/mol, XLogP of 29.13, 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]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbonyl]oxyethanesulfonate;1,1-difluoro-2-[5-(2,4,6-triiodophenoxy)carbonylnaphthalene-1-carbonyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl]oxyethanesulfonate;2-[3-(2,4,6-triiodophenoxy)carbonyladamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxyethanesulfonate;2-[6-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 157210983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).