1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate

C125H98F2I21O49S7-7 — CID 158390934

About 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate (PubChem CID 158390934) has the molecular formula C125H98F2I21O49S7-7 and a molecular weight of 5311.56 g/mol. Its IUPAC name is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate
• PubChem CID: 158390934
• Molecular Formula: C125H98F2I21O49S7-7
• Molecular Weight: 5311.56 g/mol
• Exact Mass: 5309.32
• IUPAC Name: 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate
• SMILES: O=C(OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C=CC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(Oc1ccc(C(=O)OCCS(=O)(=O)[O-])c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OCCS(=O)(=O)[O-])cccc12)c1cc(I)cc(I)c1I
• InChI: InChI=1S/C20H19F2I3O7S.2C20H13I3O7S.C17H17I3O7S.C16H17I3O7S.C16H15I3O7S.C16H11I3O7S/c21-20(22,33(28,29)30)9-31-17(27)18-4-10-1-11(5-18)7-19(6-10,8-18)32-16(26)13-2-12(23)3-14(24)15(13)25;21-11-9-15(18(23)16(22)10-11)20(25)30-17-6-2-3-12-13(17)4-1-5-14(12)19(24)29-7-8-31(26,27)28;21-11-9-15(18(23)16(22)10-11)20(25)30-17-6-5-14(12-3-1-2-4-13(12)17)19(24)29-7-8-31(26,27)28;18-10-6-12(15(20)13(19)7-10)17(22)27-14-5-8-3-9(14)4-11(8)16(21)26-1-2-28(23,24)25;3*17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24/h2-3,10-11H,1,4-9H2,(H,28,29,30);2*1-6,9-10H,7-8H2,(H,26,27,28);6-9,11,14H,1-5H2,(H,23,24,25);7-9,11H,1-6H2,(H,22,23,24);1,3,7-9,11H,2,4-6H2,(H,22,23,24);1-4,7-8H,5-6H2,(H,22,23,24)/p-7
• InChIKey: GWYMNSJYILJFLA-UHFFFAOYSA-G
• XLogP: 26.79
• TPSA: 768.60 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 42
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5311.56
LogP ≤ 5	26.79
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate?

The IUPAC name of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate (CID 158390934) is 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate?

The canonical SMILES for 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate is O=C(OC12CC3CC(C1)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.O=C(OC1C=CC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OC1CC2CC1CC2C(=O)OCCS(=O)(=O)[O-])c1cc(I)cc(I)c1I.O=C(OC1CCC(C(=O)OCCS(=O)(=O)[O-])CC1)c1cc(I)cc(I)c1I.O=C(OCCS(=O)(=O)[O-])c1ccc(OC(=O)c2cc(I)cc(I)c2I)cc1.O=C(Oc1ccc(C(=O)OCCS(=O)(=O)[O-])c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(C(=O)OCCS(=O)(=O)[O-])cccc12)c1cc(I)cc(I)c1I.

What is the InChIKey of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate?

The InChIKey is GWYMNSJYILJFLA-UHFFFAOYSA-G. The full InChI is InChI=1S/C20H19F2I3O7S.2C20H13I3O7S.C17H17I3O7S.C16H17I3O7S.C16H15I3O7S.C16H11I3O7S/c21-20(22,33(28,29)30)9-31-17(27)18-4-10-1-11(5-18)7-19(6-10,8-18)32-16(26)13-2-12(23)3-14(24)15(13)25;21-11-9-15(18(23)16(22)10-11)20(25)30-17-6-2-3-12-13(17)4-1-5-14(12)19(24)29-7-8-31(26,27)28;21-11-9-15(18(23)16(22)10-11)20(25)30-17-6-5-14(12-3-1-2-4-13(12)17)19(24)29-7-8-31(26,27)28;18-10-6-12(15(20)13(19)7-10)17(22)27-14-5-8-3-9(14)4-11(8)16(21)26-1-2-28(23,24)25;3*17-10-7-12(14(19)13(18)8-10)16(21)26-11-3-1-9(2-4-11)15(20)25-5-6-27(22,23)24/h2-3,10-11H,1,4-9H2,(H,28,29,30);2*1-6,9-10H,7-8H2,(H,26,27,28);6-9,11,14H,1-5H2,(H,23,24,25);7-9,11H,1-6H2,(H,22,23,24);1,3,7-9,11H,2,4-6H2,(H,22,23,24);1-4,7-8H,5-6H2,(H,22,23,24)/p-7.

What are the key properties of 1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate?

1,1-difluoro-2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate has a molecular weight of 5311.56 g/mol, XLogP of 26.79, 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-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohexanecarbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxyethanesulfonate;2-[4-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate;2-[5-(2,3,5-triiodobenzoyl)oxynaphthalene-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 158390934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).