2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate

C13H5I4O5S- — CID 177131384

IUPAC2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate
SMILESO=C(Oc1ccccc1)c1c(I)c(I)c(I)c(I)c1S(=O)(=O)[O-]
InChIInChI=1S/C13H6I4O5S/c14-8-7(13(18)22-6-4-2-1-3-5-6)12(23(19,20)21)11(17)10(16)9(8)15/h1-5H,(H,19,20,21)/p-1
InChIKeyQHVUMVSKFUZYFY-UHFFFAOYSA-M
MW780.86 g/mol
LogP4.23
Rot. Bonds3

About 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate

2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate (PubChem CID 177131384) has the molecular formula C13H5I4O5S- and a molecular weight of 780.86 g/mol. Its IUPAC name is 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate.

Molecular Properties

Compound Name2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate
PubChem CID177131384
Molecular FormulaC13H5I4O5S-
Molecular Weight780.86 g/mol
Exact Mass780.60
IUPAC Name2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate
SMILESO=C(Oc1ccccc1)c1c(I)c(I)c(I)c(I)c1S(=O)(=O)[O-]
InChIInChI=1S/C13H6I4O5S/c14-8-7(13(18)22-6-4-2-1-3-5-6)12(23(19,20)21)11(17)10(16)9(8)15/h1-5H,(H,19,20,21)/p-1
InChIKeyQHVUMVSKFUZYFY-UHFFFAOYSA-M
XLogP4.23
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500780.86
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,6-diiodo-4-(2,3,4,5-tetrafluoro-6-phenoxycarbonylbenzoyl)oxybenzenesulfonate
CID 177131608
phenyl 2-iodobenzoate
CID 11416063
2,6-bis(phenoxycarbonyl)benzenesulfonic acid
CID 150947003
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
phenyl benzoate;sulfuryl dichloride
CID 162241119
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
diphenyl 4,6-dihydroxybenzene-1,3-dicarboxylate
CID 154114345
diphenyl naphthalene-1,2-dicarboxylate
CID 22408719
phenyl 2-acetyl-6-aminobenzoate
CID 58782447
2,6-diiodo-4-(2-oxo-2-phenoxyacetyl)oxybenzenesulfonic acid
CID 177131225
oxo(phenoxy)methanesulfonic acid
CID 54315564
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate?
The IUPAC name of 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate (CID 177131384) is 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate.
What is the SMILES notation for 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate?
The canonical SMILES for 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate is O=C(Oc1ccccc1)c1c(I)c(I)c(I)c(I)c1S(=O)(=O)[O-].
What is the InChIKey of 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate?
The InChIKey is QHVUMVSKFUZYFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H6I4O5S/c14-8-7(13(18)22-6-4-2-1-3-5-6)12(23(19,20)21)11(17)10(16)9(8)15/h1-5H,(H,19,20,21)/p-1.
What are the key properties of 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate?
2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate has a molecular weight of 780.86 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetraiodo-6-phenoxycarbonylbenzenesulfonate is sourced from PubChem (CID 177131384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).