2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate

C13H12I3N2O7S- — CID 153471776

IUPAC2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCS(=O)(=O)[O-])c1I
InChIInChI=1S/C13H13I3N2O7S/c1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,22,23,24)/p-1
InChIKeyINHYFZYMUMROCZ-UHFFFAOYSA-M
MW721.02 g/mol
LogP2.12
Rot. Bonds6

About 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate

2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate (PubChem CID 153471776) has the molecular formula C13H12I3N2O7S- and a molecular weight of 721.02 g/mol. Its IUPAC name is 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
PubChem CID153471776
Molecular FormulaC13H12I3N2O7S-
Molecular Weight721.02 g/mol
Exact Mass720.75
IUPAC Name2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate
SMILESCC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCS(=O)(=O)[O-])c1I
InChIInChI=1S/C13H13I3N2O7S/c1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,22,23,24)/p-1
InChIKeyINHYFZYMUMROCZ-UHFFFAOYSA-M
XLogP2.12
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500721.02
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate (CID 153471776) is 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate is CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)OCCS(=O)(=O)[O-])c1I.
What is the InChIKey of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate?
The InChIKey is INHYFZYMUMROCZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13I3N2O7S/c1-5(19)17-11-8(14)7(13(21)25-3-4-26(22,23)24)9(15)12(10(11)16)18-6(2)20/h3-4H2,1-2H3,(H,17,19)(H,18,20)(H,22,23,24)/p-1.
What are the key properties of 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate?
2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate has a molecular weight of 721.02 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diacetamido-2,4,6-triiodobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 153471776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).