4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate

C15H9I2O8S- — CID 170530987

IUPAC4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1cc(I)cc(I)c1O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H10I2O8S/c16-8-5-11(14(19)12(17)6-8)15(20)24-7-13(18)25-9-1-3-10(4-2-9)26(21,22)23/h1-6,19H,7H2,(H,21,22,23)/p-1
InChIKeyNLVAVLKERNZZLW-UHFFFAOYSA-M
MW603.10 g/mol
LogP2.27
Rot. Bonds5

About 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate

4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate (PubChem CID 170530987) has the molecular formula C15H9I2O8S- and a molecular weight of 603.10 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate.

Molecular Properties

Compound Name4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
PubChem CID170530987
Molecular FormulaC15H9I2O8S-
Molecular Weight603.10 g/mol
Exact Mass602.81
IUPAC Name4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate
SMILESO=C(COC(=O)c1cc(I)cc(I)c1O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H10I2O8S/c16-8-5-11(14(19)12(17)6-8)15(20)24-7-13(18)25-9-1-3-10(4-2-9)26(21,22)23/h1-6,19H,7H2,(H,21,22,23)/p-1
InChIKeyNLVAVLKERNZZLW-UHFFFAOYSA-M
XLogP2.27
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.10
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(2,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531291
4-[2-(2,3,6-triiodobenzoyl)oxyacetyl]oxybenzenesulfonate
CID 170531431
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
4-[2-(4-iodophenoxy)-2-oxoethoxy]benzenesulfonate
CID 170531150
4-[2-(4-iodobenzoyl)oxyacetyl]oxybenzenesulfonic acid
CID 170531456
2,2-difluoro-2-[4-(2-hydroxy-3,5-diiodobenzoyl)oxyphenoxy]acetate
CID 164747728
1,1-difluoro-2-[5-(2-hydroxy-3,5-diiodobenzoyl)oxy-2-nitrobenzoyl]oxyethanesulfonate
CID 166044355
3,5-diiodo-2-[2-(2-sulfanylacetyl)oxyacetyl]oxybenzoate
CID 168744725
4-(2,4,6-triiodophenoxy)carbonylbenzenesulfonate
CID 171055412
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419
methyl 2-hydroxy-3,5-diiodobenzoate
CID 3695482

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The IUPAC name of 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate (CID 170530987) is 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate.
What is the SMILES notation for 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The canonical SMILES for 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate is O=C(COC(=O)c1cc(I)cc(I)c1O)Oc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
The InChIKey is NLVAVLKERNZZLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H10I2O8S/c16-8-5-11(14(19)12(17)6-8)15(20)24-7-13(18)25-9-1-3-10(4-2-9)26(21,22)23/h1-6,19H,7H2,(H,21,22,23)/p-1.
What are the key properties of 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate?
4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate has a molecular weight of 603.10 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-3,5-diiodobenzoyl)oxyacetyl]oxybenzenesulfonate is sourced from PubChem (CID 170530987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).