2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate

C12H10I3O7S- — CID 153471793

IUPAC2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
SMILESO=C(CCOC(=O)c1cc(I)cc(I)c1I)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H11I3O7S/c13-7-5-8(11(15)9(14)6-7)12(17)22-2-1-10(16)21-3-4-23(18,19)20/h5-6H,1-4H2,(H,18,19,20)/p-1
InChIKeyIKCLHVDDVGIUPS-UHFFFAOYSA-M
MW678.98 g/mol
LogP2.14
Rot. Bonds7

About 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate

2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate (PubChem CID 153471793) has the molecular formula C12H10I3O7S- and a molecular weight of 678.98 g/mol. Its IUPAC name is 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate.

Molecular Properties

Compound Name2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
PubChem CID153471793
Molecular FormulaC12H10I3O7S-
Molecular Weight678.98 g/mol
Exact Mass678.73
IUPAC Name2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
SMILESO=C(CCOC(=O)c1cc(I)cc(I)c1I)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H11I3O7S/c13-7-5-8(11(15)9(14)6-7)12(17)22-2-1-10(16)21-3-4-23(18,19)20/h5-6H,1-4H2,(H,18,19,20)/p-1
InChIKeyIKCLHVDDVGIUPS-UHFFFAOYSA-M
XLogP2.14
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.98
LogP ≤ 52.14
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'}

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Related Compounds

(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
2-[6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 153471763
2-[2-(2,4,6-triiodophenoxy)acetyl]oxyethanesulfonate
CID 153471819
2-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate;2-[2,4,6-tris[(2,3,5-triiodobenzoyl)oxy]cyclohexanecarbonyl]oxyethanesulfonate
CID 167653424
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471802
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
2-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxyethanesulfonate
CID 153471769
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471774
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
2-[3-[3-(2,3,5-triiodobenzoyl)oxyadamantane-1-carbonyl]oxypropanoyloxy]ethanesulfonic acid
CID 153471795

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate?
The IUPAC name of 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate (CID 153471793) is 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate.
What is the SMILES notation for 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate?
The canonical SMILES for 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate is O=C(CCOC(=O)c1cc(I)cc(I)c1I)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate?
The InChIKey is IKCLHVDDVGIUPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11I3O7S/c13-7-5-8(11(15)9(14)6-7)12(17)22-2-1-10(16)21-3-4-23(18,19)20/h5-6H,1-4H2,(H,18,19,20)/p-1.
What are the key properties of 2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate?
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate has a molecular weight of 678.98 g/mol, XLogP of 2.14, 7 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)oxypropanoyloxy]ethanesulfonate is sourced from PubChem (CID 153471793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).