2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate

C12H9I4O7S- — CID 153471768

IUPAC2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H10I4O7S/c1-2-22-11(17)5-6(8(14)10(16)9(15)7(5)13)12(18)23-3-4-24(19,20)21/h2-4H2,1H3,(H,19,20,21)/p-1
InChIKeyKTIVXWLEPNBOGU-UHFFFAOYSA-M
MW804.88 g/mol
LogP2.98
Rot. Bonds6

About 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate

2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate (PubChem CID 153471768) has the molecular formula C12H9I4O7S- and a molecular weight of 804.88 g/mol. Its IUPAC name is 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate.

Molecular Properties

Compound Name2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate
PubChem CID153471768
Molecular FormulaC12H9I4O7S-
Molecular Weight804.88 g/mol
Exact Mass804.63
IUPAC Name2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate
SMILESCCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OCCS(=O)(=O)[O-]
InChIInChI=1S/C12H10I4O7S/c1-2-22-11(17)5-6(8(14)10(16)9(15)7(5)13)12(18)23-3-4-24(19,20)21/h2-4H2,1H3,(H,19,20,21)/p-1
InChIKeyKTIVXWLEPNBOGU-UHFFFAOYSA-M
XLogP2.98
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.88
LogP ≤ 52.98
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-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate?
The IUPAC name of 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate (CID 153471768) is 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate.
What is the SMILES notation for 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate?
The canonical SMILES for 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate is CCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)OCCS(=O)(=O)[O-].
What is the InChIKey of 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate?
The InChIKey is KTIVXWLEPNBOGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10I4O7S/c1-2-22-11(17)5-6(8(14)10(16)9(15)7(5)13)12(18)23-3-4-24(19,20)21/h2-4H2,1H3,(H,19,20,21)/p-1.
What are the key properties of 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate?
2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate has a molecular weight of 804.88 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxyethanesulfonate is sourced from PubChem (CID 153471768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).