2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide

C70H53F21I10N7O31S7-7 — CID 158448141

IUPAC2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide
SMILESO=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)ccc1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccc(I)cc1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccc(I)cc1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cccc(I)c1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C10H6F3I3NO4S.C10H7F3I2NO5S.2C10H8F3INO5S.3C10H8F3INO4S/c11-10(12,13)22(19,20)17-1-2-21-9(18)6-3-5(14)4-7(15)8(6)16;11-10(12,13)22(19,20)16-1-2-21-9(18)6-3-5(14)4-7(15)8(6)17;11-10(12,13)21(18,19)15-3-4-20-9(17)7-5-6(14)1-2-8(7)16;11-10(12,13)21(18,19)15-3-4-20-9(17)7-2-1-6(14)5-8(7)16;11-10(12,13)20(17,18)15-5-6-19-9(16)7-1-3-8(14)4-2-7;11-10(12,13)20(17,18)15-4-5-19-9(16)7-2-1-3-8(14)6-7;11-10(12,13)20(17,18)15-5-6-19-9(16)7-3-1-2-4-8(7)14/h3-4H,1-2H2;3-4H,1-2H2,(H,17,18);2*1-2,5H,3-4H2,(H,16,17);1-4H,5-6H2;1-3,6H,4-5H2;1-4H,5-6H2/q7*-1
InChIKeyHDQJFTDSULKGBF-UHFFFAOYSA-N
MW3380.68 g/mol
LogP19.63
Rot. Bonds35

About 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide

2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide (PubChem CID 158448141) has the molecular formula C70H53F21I10N7O31S7-7 and a molecular weight of 3380.68 g/mol. Its IUPAC name is 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide.

Molecular Properties

Compound Name2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide
PubChem CID158448141
Molecular FormulaC70H53F21I10N7O31S7-7
Molecular Weight3380.68 g/mol
Exact Mass3379.10
IUPAC Name2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide
SMILESO=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)ccc1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccc(I)cc1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccc(I)cc1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cccc(I)c1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1I
InChIInChI=1S/C10H6F3I3NO4S.C10H7F3I2NO5S.2C10H8F3INO5S.3C10H8F3INO4S/c11-10(12,13)22(19,20)17-1-2-21-9(18)6-3-5(14)4-7(15)8(6)16;11-10(12,13)22(19,20)16-1-2-21-9(18)6-3-5(14)4-7(15)8(6)17;11-10(12,13)21(18,19)15-3-4-20-9(17)7-5-6(14)1-2-8(7)16;11-10(12,13)21(18,19)15-3-4-20-9(17)7-2-1-6(14)5-8(7)16;11-10(12,13)20(17,18)15-5-6-19-9(16)7-1-3-8(14)4-2-7;11-10(12,13)20(17,18)15-4-5-19-9(16)7-2-1-3-8(14)6-7;11-10(12,13)20(17,18)15-5-6-19-9(16)7-3-1-2-4-8(7)14/h3-4H,1-2H2;3-4H,1-2H2,(H,17,18);2*1-2,5H,3-4H2,(H,16,17);1-4H,5-6H2;1-3,6H,4-5H2;1-4H,5-6H2/q7*-1
InChIKeyHDQJFTDSULKGBF-UHFFFAOYSA-N
XLogP19.63
TPSA582.47 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds35
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003380.68
LogP ≤ 519.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
The IUPAC name of 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide (CID 158448141) is 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide.
What is the SMILES notation for 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
The canonical SMILES for 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide is O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1I.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)cc(I)c1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cc(I)ccc1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccc(I)cc1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccc(I)cc1O.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1cccc(I)c1.O=C(OCC[N-]S(=O)(=O)C(F)(F)F)c1ccccc1I.
What is the InChIKey of 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
The InChIKey is HDQJFTDSULKGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3I3NO4S.C10H7F3I2NO5S.2C10H8F3INO5S.3C10H8F3INO4S/c11-10(12,13)22(19,20)17-1-2-21-9(18)6-3-5(14)4-7(15)8(6)16;11-10(12,13)22(19,20)16-1-2-21-9(18)6-3-5(14)4-7(15)8(6)17;11-10(12,13)21(18,19)15-3-4-20-9(17)7-5-6(14)1-2-8(7)16;11-10(12,13)21(18,19)15-3-4-20-9(17)7-2-1-6(14)5-8(7)16;11-10(12,13)20(17,18)15-5-6-19-9(16)7-1-3-8(14)4-2-7;11-10(12,13)20(17,18)15-4-5-19-9(16)7-2-1-3-8(14)6-7;11-10(12,13)20(17,18)15-5-6-19-9(16)7-3-1-2-4-8(7)14/h3-4H,1-2H2;3-4H,1-2H2,(H,17,18);2*1-2,5H,3-4H2,(H,16,17);1-4H,5-6H2;1-3,6H,4-5H2;1-4H,5-6H2/q7*-1.
What are the key properties of 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide has a molecular weight of 3380.68 g/mol, XLogP of 19.63, 35 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3,5-diiodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-hydroxy-5-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(2-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;2-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide is sourced from PubChem (CID 158448141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).