trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide

C14H6F3I3NO4S- — CID 162466853

IUPACtrifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
SMILESO=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H6F3I3NO4S/c15-14(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/h1-6H/q-1
InChIKeyFNCSBSVMQUGIPW-UHFFFAOYSA-N
MW721.98 g/mol
LogP5.57
Rot. Bonds4

About trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide

trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide (PubChem CID 162466853) has the molecular formula C14H6F3I3NO4S- and a molecular weight of 721.98 g/mol. Its IUPAC name is trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide.

Molecular Properties

Compound Nametrifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
PubChem CID162466853
Molecular FormulaC14H6F3I3NO4S-
Molecular Weight721.98 g/mol
Exact Mass721.71
IUPAC Nametrifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide
SMILESO=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H6F3I3NO4S/c15-14(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/h1-6H/q-1
InChIKeyFNCSBSVMQUGIPW-UHFFFAOYSA-N
XLogP5.57
TPSA74.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.98
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-2-[4-(2,3,5-triiodobenzoyl)oxyphenoxy]acetate
CID 164746612
2-[2,4-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-1,1-difluoroethanesulfonate
CID 140828227
2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate
CID 164747728
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
trifluoromethylsulfonyl-[[4-(2,3,5-triiodobenzoyl)oxycyclohexyl]methyl]azanide
CID 162466934
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
1,1,3,3,3-pentafluoro-2-(2,3,5-triiodobenzoyl)oxypropane-1-sulfonic acid
CID 155135734
trifluoromethylsulfonyl-[2-[(2,3,5-triiodobenzoyl)amino]ethyl]azanide
CID 162771697
2-[3-(2,3,5-triiodobenzoyl)oxybenzoyl]oxyethanesulfonic acid
CID 159497197
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
3-methyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 146531330

Frequently Asked Questions

What is the IUPAC name of trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?
The IUPAC name of trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide (CID 162466853) is trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide.
What is the SMILES notation for trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?
The canonical SMILES for trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide is O=C(Oc1ccc([N-]S(=O)(=O)C(F)(F)F)cc1)c1cc(I)cc(I)c1I.
What is the InChIKey of trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?
The InChIKey is FNCSBSVMQUGIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3I3NO4S/c15-14(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/h1-6H/q-1.
What are the key properties of trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide?
trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide has a molecular weight of 721.98 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethylsulfonyl-[4-(2,3,5-triiodobenzoyl)oxyphenyl]azanide is sourced from PubChem (CID 162466853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).