sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate

C20H13NaO5 — CID 23678816

IUPACsodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21.[Na+]
InChIInChI=1S/C20H14O5.Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,19,21-22H,(H,23,24);/q;+1/p-1
InChIKeyYTLQBDSSPRUFRG-UHFFFAOYSA-M
MW356.31 g/mol
LogP-0.25
Rot. Bonds2

About sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate

sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate (PubChem CID 23678816) has the molecular formula C20H13NaO5 and a molecular weight of 356.31 g/mol. Its IUPAC name is sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate.

Molecular Properties

Compound Namesodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
PubChem CID23678816
Molecular FormulaC20H13NaO5
Molecular Weight356.31 g/mol
Exact Mass356.07
IUPAC Namesodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
SMILESO=C([O-])c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21.[Na+]
InChIInChI=1S/C20H14O5.Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,19,21-22H,(H,23,24);/q;+1/p-1
InChIKeyYTLQBDSSPRUFRG-UHFFFAOYSA-M
XLogP-0.25
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The IUPAC name of sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate (CID 23678816) is sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate.
What is the SMILES notation for sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The canonical SMILES for sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate is O=C([O-])c1ccccc1C1c2ccc(O)cc2Oc2cc(O)ccc21.[Na+].
What is the InChIKey of sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
The InChIKey is YTLQBDSSPRUFRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H14O5.Na/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24;/h1-10,19,21-22H,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate?
sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate has a molecular weight of 356.31 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate is sourced from PubChem (CID 23678816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).