2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate

C11H7I4O7S- — CID 153471761

IUPAC2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C11H8I4O7S/c1-21-10(16)4-5(7(13)9(15)8(14)6(4)12)11(17)22-2-3-23(18,19)20/h2-3H2,1H3,(H,18,19,20)/p-1
InChIKeyDZRDVYQLNHJYER-UHFFFAOYSA-M
MW790.85 g/mol
LogP2.59
Rot. Bonds5

About 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate

2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate (PubChem CID 153471761) has the molecular formula C11H7I4O7S- and a molecular weight of 790.85 g/mol. Its IUPAC name is 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
PubChem CID153471761
Molecular FormulaC11H7I4O7S-
Molecular Weight790.85 g/mol
Exact Mass790.61
IUPAC Name2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C11H8I4O7S/c1-21-10(16)4-5(7(13)9(15)8(14)6(4)12)11(17)22-2-3-23(18,19)20/h2-3H2,1H3,(H,18,19,20)/p-1
InChIKeyDZRDVYQLNHJYER-UHFFFAOYSA-M
XLogP2.59
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.85
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate (CID 153471761) is 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate is COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
The InChIKey is DZRDVYQLNHJYER-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8I4O7S/c1-21-10(16)4-5(7(13)9(15)8(14)6(4)12)11(17)22-2-3-23(18,19)20/h2-3H2,1H3,(H,18,19,20)/p-1.
What are the key properties of 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate?
2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate has a molecular weight of 790.85 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 153471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).