2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate

C20H20I3O7S- — CID 153471769

IUPAC2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C20H21I3O7S/c21-13-4-14(16(23)15(22)5-13)17(24)30-20-8-11-3-12(9-20)7-19(6-11,10-20)18(25)29-1-2-31(26,27)28/h4-5,11-12H,1-3,6-10H2,(H,26,27,28)/p-1
InChIKeyFXRLISNFNKGYCA-UHFFFAOYSA-M
MW785.15 g/mol
LogP4.08
Rot. Bonds6

About 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate

2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate (PubChem CID 153471769) has the molecular formula C20H20I3O7S- and a molecular weight of 785.15 g/mol. Its IUPAC name is 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate.

Molecular Properties

Compound Name2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
PubChem CID153471769
Molecular FormulaC20H20I3O7S-
Molecular Weight785.15 g/mol
Exact Mass784.81
IUPAC Name2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
SMILESO=C(OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I
InChIInChI=1S/C20H21I3O7S/c21-13-4-14(16(23)15(22)5-13)17(24)30-20-8-11-3-12(9-20)7-19(6-11,10-20)18(25)29-1-2-31(26,27)28/h4-5,11-12H,1-3,6-10H2,(H,26,27,28)/p-1
InChIKeyFXRLISNFNKGYCA-UHFFFAOYSA-M
XLogP4.08
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.15
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]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-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?
The IUPAC name of 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate (CID 153471769) is 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate.
What is the SMILES notation for 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?
The canonical SMILES for 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate is O=C(OC12CC3CC(C1)CC(C(=O)OCCS(=O)(=O)[O-])(C3)C2)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?
The InChIKey is FXRLISNFNKGYCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21I3O7S/c21-13-4-14(16(23)15(22)5-13)17(24)30-20-8-11-3-12(9-20)7-19(6-11,10-20)18(25)29-1-2-31(26,27)28/h4-5,11-12H,1-3,6-10H2,(H,26,27,28)/p-1.
What are the key properties of 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate?
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate has a molecular weight of 785.15 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 153471769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).