sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate

C20H12INaO7 — CID 23666356

IUPACsodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate
SMILESO=C([O-])c1cc2c(I)cc3c(c2c(-c2ccc4c(c2)OCO4)c1CO)OCO3.[Na+]
InChIInChI=1S/C20H13IO7.Na/c21-13-5-16-19(28-8-27-16)18-11(13)4-10(20(23)24)12(6-22)17(18)9-1-2-14-15(3-9)26-7-25-14;/h1-5,22H,6-8H2,(H,23,24);/q;+1/p-1
InChIKeyNJQKPPJIIFFPFY-UHFFFAOYSA-M
MW514.20 g/mol
LogP-0.57
Rot. Bonds3

About sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate

sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate (PubChem CID 23666356) has the molecular formula C20H12INaO7 and a molecular weight of 514.20 g/mol. Its IUPAC name is sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate.

Molecular Properties

Compound Namesodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate
PubChem CID23666356
Molecular FormulaC20H12INaO7
Molecular Weight514.20 g/mol
Exact Mass513.95
IUPAC Namesodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate
SMILESO=C([O-])c1cc2c(I)cc3c(c2c(-c2ccc4c(c2)OCO4)c1CO)OCO3.[Na+]
InChIInChI=1S/C20H13IO7.Na/c21-13-5-16-19(28-8-27-16)18-11(13)4-10(20(23)24)12(6-22)17(18)9-1-2-14-15(3-9)26-7-25-14;/h1-5,22H,6-8H2,(H,23,24);/q;+1/p-1
InChIKeyNJQKPPJIIFFPFY-UHFFFAOYSA-M
XLogP-0.57
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate?
The IUPAC name of sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate (CID 23666356) is sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate.
What is the SMILES notation for sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate?
The canonical SMILES for sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate is O=C([O-])c1cc2c(I)cc3c(c2c(-c2ccc4c(c2)OCO4)c1CO)OCO3.[Na+].
What is the InChIKey of sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate?
The InChIKey is NJQKPPJIIFFPFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13IO7.Na/c21-13-5-16-19(28-8-27-16)18-11(13)4-10(20(23)24)12(6-22)17(18)9-1-2-14-15(3-9)26-7-25-14;/h1-5,22H,6-8H2,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate?
sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate has a molecular weight of 514.20 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9-(1,3-benzodioxol-5-yl)-8-(hydroxymethyl)-5-iodobenzo[g][1,3]benzodioxole-7-carboxylate is sourced from PubChem (CID 23666356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).