4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate

C15H8I3O7S- — CID 170531431

IUPAC4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1c(I)ccc(I)c1I)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H9I3O7S/c16-10-5-6-11(17)14(18)13(10)15(20)24-7-12(19)25-8-1-3-9(4-2-8)26(21,22)23/h1-6H,7H2,(H,21,22,23)/p-1
InChIKeyCRCRJVYBZLCBOE-UHFFFAOYSA-M
MW713.00 g/mol
LogP3.17
Rot. Bonds5

About 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate

4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate (PubChem CID 170531431) has the molecular formula C15H8I3O7S- and a molecular weight of 713.00 g/mol. Its IUPAC name is 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
PubChem CID170531431
Molecular FormulaC15H8I3O7S-
Molecular Weight713.00 g/mol
Exact Mass712.71
IUPAC Name4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1c(I)ccc(I)c1I)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H9I3O7S/c16-10-5-6-11(17)14(18)13(10)15(20)24-7-12(19)25-8-1-3-9(4-2-8)26(21,22)23/h1-6H,7H2,(H,21,22,23)/p-1
InChIKeyCRCRJVYBZLCBOE-UHFFFAOYSA-M
XLogP3.17
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.00
LogP ≤ 53.17
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2,3,4,5-tetraiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531246
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170530987
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
4-[2-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531291
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
CID 155601514
CID 155601514
bis(4-methylphenyl)-[4-(2,3,6-triiodobenzoyl)oxyphenyl]sulfanium
CID 153464189
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
sodium 4-(9-methoxy-9-oxononanoyl)oxybenzenesulfonate
CID 110193239
disodium bis(4-dodecanoyloxybenzenesulfonate)
CID 159059562

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The IUPAC name of 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate (CID 170531431) is 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The canonical SMILES for 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate is O=C(COC(=O)c1c(I)ccc(I)c1I)Oc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The InChIKey is CRCRJVYBZLCBOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9I3O7S/c16-10-5-6-11(17)14(18)13(10)15(20)24-7-12(19)25-8-1-3-9(4-2-8)26(21,22)23/h1-6H,7H2,(H,21,22,23)/p-1.
What are the key properties of 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate has a molecular weight of 713.00 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate is sourced from PubChem (CID 170531431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).