2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide

C104H69F21I20N7O29S7-7 — CID 163522691

About 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide

2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide (PubChem CID 163522691) has the molecular formula C104H69F21I20N7O29S7-7 and a molecular weight of 5042.22 g/mol. Its IUPAC name is 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide.

Molecular Properties

• Compound Name: 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
• PubChem CID: 163522691
• Molecular Formula: C104H69F21I20N7O29S7-7
• Molecular Weight: 5042.22 g/mol
• Exact Mass: 5040.28
• IUPAC Name: 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
• SMILES: O=C(C[N-]S(=O)(=O)C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(OC1CCC(CC[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CCC(C[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CCC([N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)c1cc(I)cc(I)c1[O-]
• InChI: InChI=1S/C18H8F3I3NO4S.C18H10F3I2NO5S.C16H16F3I3NO4S.C15H14F3I3NO4S.C14H12F3I3NO4S.C14H6F3I3NO4S.C9H4F3I3NO4S/c19-18(20,21)30(27,28)25-14-5-6-15(11-4-2-1-3-10(11)14)29-17(26)12-7-9(22)8-13(23)16(12)24;19-18(20,21)30(27,28)24-14-5-1-4-11-10(14)3-2-6-15(11)29-17(26)12-7-9(22)8-13(23)16(12)25;17-16(18,19)28(25,26)23-6-5-9-1-3-11(4-2-9)27-15(24)12-7-10(20)8-13(21)14(12)22;16-15(17,18)27(24,25)22-7-8-1-3-10(4-2-8)26-14(23)11-5-9(19)6-12(20)13(11)21;2*15-14(16,17)26(23,24)21-8-1-3-9(4-2-8)25-13(22)10-5-7(18)6-11(19)12(10)20;10-9(11,12)21(18,19)16-3-7(17)20-8-5(14)1-4(13)2-6(8)15/h1-8H;1-8,24-25H;7-9,11H,1-6H2;5-6,8,10H,1-4,7H2;5-6,8-9H,1-4H2;1-6H;1-2H,3H2/q-1;;5*-1/p-1
• InChIKey: BOJDKBKTKAIHDG-UHFFFAOYSA-M
• XLogP: 36.99
• TPSA: 542.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	5042.22
LogP ≤ 5	36.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?

The IUPAC name of 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide (CID 163522691) is 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide.

What is the SMILES notation for 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?

The canonical SMILES for 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide is O=C(C[N-]S(=O)(=O)C(F)(F)F)Oc1c(I)cc(I)cc1I.O=C(OC1CCC(CC[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CCC(C[N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(OC1CCC([N-]S(=O)(=O)C(F)(F)F)CC1)c1cc(I)cc(I)c1I.O=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)c2ccccc12)c1cc(I)cc(I)c1I.O=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1cc(I)cc(I)c1I.O=C(Oc1cccc2c(NS(=O)(=O)C(F)(F)F)cccc12)c1cc(I)cc(I)c1[O-].

What is the InChIKey of 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?

The InChIKey is BOJDKBKTKAIHDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H8F3I3NO4S.C18H10F3I2NO5S.C16H16F3I3NO4S.C15H14F3I3NO4S.C14H12F3I3NO4S.C14H6F3I3NO4S.C9H4F3I3NO4S/c19-18(20,21)30(27,28)25-14-5-6-15(11-4-2-1-3-10(11)14)29-17(26)12-7-9(22)8-13(23)16(12)24;19-18(20,21)30(27,28)24-14-5-1-4-11-10(14)3-2-6-15(11)29-17(26)12-7-9(22)8-13(23)16(12)25;17-16(18,19)28(25,26)23-6-5-9-1-3-11(4-2-9)27-15(24)12-7-10(20)8-13(21)14(12)22;16-15(17,18)27(24,25)22-7-8-1-3-10(4-2-8)26-14(23)11-5-9(19)6-12(20)13(11)21;2*15-14(16,17)26(23,24)21-8-1-3-9(4-2-8)25-13(22)10-5-7(18)6-11(19)12(10)20;10-9(11,12)21(18,19)16-3-7(17)20-8-5(14)1-4(13)2-6(8)15/h1-8H;1-8,24-25H;7-9,11H,1-6H2;5-6,8,10H,1-4,7H2;5-6,8-9H,1-4H2;1-6H;1-2H,3H2/q-1;;5*-1/p-1.

What are the key properties of 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?

2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide has a molecular weight of 5042.22 g/mol, XLogP of 36.99, 31 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diiodo-6-[5-(trifluoromethylsulfonylamino)naphthalen-1-yl]oxycarbonylphenolate;[2-oxo-2-(2,4,6-triiodophenoxy)ethyl]-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]azanide;trifluoromethylsulfonyl-[2-[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]ethyl]azanide;trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxynaphthalen-1-yl]azanide;trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide is sourced from PubChem (CID 163522691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).