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

C60H46F18I9N7O27S6-6 — CID 163746667

IUPAC2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide
SMILESNc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I.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
InChIInChI=1S/C10H6F3I3NO4S.C10H7F3I2NO5S.C10H9F3IN2O4S.2C10H8F3INO5S.C10H8F3INO4S/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)16-3-4-20-9(17)6-1-2-8(15)7(14)5-6;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/h3-4H,1-2H2;3-4H,1-2H2,(H,17,18);1-2,5H,3-4H2,(H2,15,17);2*1-2,5H,3-4H2,(H,16,17);1-4H,5-6H2/q6*-1
InChIKeyLMLULUQCMLANCF-UHFFFAOYSA-N
MW2973.55 g/mol
LogP16.54
Rot. Bonds30

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

2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide (PubChem CID 163746667) has the molecular formula C60H46F18I9N7O27S6-6 and a molecular weight of 2973.55 g/mol. Its IUPAC name is 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide.

Molecular Properties

Compound Name2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide
PubChem CID163746667
Molecular FormulaC60H46F18I9N7O27S6-6
Molecular Weight2973.55 g/mol
Exact Mass2972.19
IUPAC Name2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide
SMILESNc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I.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
InChIInChI=1S/C10H6F3I3NO4S.C10H7F3I2NO5S.C10H9F3IN2O4S.2C10H8F3INO5S.C10H8F3INO4S/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)16-3-4-20-9(17)6-1-2-8(15)7(14)5-6;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/h3-4H,1-2H2;3-4H,1-2H2,(H,17,18);1-2,5H,3-4H2,(H2,15,17);2*1-2,5H,3-4H2,(H,16,17);1-4H,5-6H2/q6*-1
InChIKeyLMLULUQCMLANCF-UHFFFAOYSA-N
XLogP16.54
TPSA533.95 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds30
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002973.55
LogP ≤ 516.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
The IUPAC name of 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide (CID 163746667) is 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide.
What is the SMILES notation for 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
The canonical SMILES for 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide is Nc1ccc(C(=O)OCC[N-]S(=O)(=O)C(F)(F)F)cc1I.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.
What is the InChIKey of 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
The InChIKey is LMLULUQCMLANCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3I3NO4S.C10H7F3I2NO5S.C10H9F3IN2O4S.2C10H8F3INO5S.C10H8F3INO4S/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)16-3-4-20-9(17)6-1-2-8(15)7(14)5-6;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/h3-4H,1-2H2;3-4H,1-2H2,(H,17,18);1-2,5H,3-4H2,(H2,15,17);2*1-2,5H,3-4H2,(H,16,17);1-4H,5-6H2/q6*-1.
What are the key properties of 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide?
2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide has a molecular weight of 2973.55 g/mol, XLogP of 16.54, 30 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)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-(4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide;trifluoromethylsulfonyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanide is sourced from PubChem (CID 163746667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).