sodium 9H-xanthene-2-carboxylate

C14H9NaO3 — CID 141396491

IUPACsodium 9H-xanthene-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)Cc1ccccc1O2.[Na+]
InChIInChI=1S/C14H10O3.Na/c15-14(16)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)17-13;/h1-6,8H,7H2,(H,15,16);/q;+1/p-1
InChIKeyQHWQWTORQMTSOI-UHFFFAOYSA-M
MW248.21 g/mol
LogP-1.25
Rot. Bonds1

About sodium 9H-xanthene-2-carboxylate

sodium 9H-xanthene-2-carboxylate (PubChem CID 141396491) has the molecular formula C14H9NaO3 and a molecular weight of 248.21 g/mol. Its IUPAC name is sodium 9H-xanthene-2-carboxylate.

Molecular Properties

Compound Namesodium 9H-xanthene-2-carboxylate
PubChem CID141396491
Molecular FormulaC14H9NaO3
Molecular Weight248.21 g/mol
Exact Mass248.04
IUPAC Namesodium 9H-xanthene-2-carboxylate
SMILESO=C([O-])c1ccc2c(c1)Cc1ccccc1O2.[Na+]
InChIInChI=1S/C14H10O3.Na/c15-14(16)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)17-13;/h1-6,8H,7H2,(H,15,16);/q;+1/p-1
InChIKeyQHWQWTORQMTSOI-UHFFFAOYSA-M
XLogP-1.25
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 9H-xanthene-2-carboxylate?
The IUPAC name of sodium 9H-xanthene-2-carboxylate (CID 141396491) is sodium 9H-xanthene-2-carboxylate.
What is the SMILES notation for sodium 9H-xanthene-2-carboxylate?
The canonical SMILES for sodium 9H-xanthene-2-carboxylate is O=C([O-])c1ccc2c(c1)Cc1ccccc1O2.[Na+].
What is the InChIKey of sodium 9H-xanthene-2-carboxylate?
The InChIKey is QHWQWTORQMTSOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H10O3.Na/c15-14(16)10-5-6-13-11(8-10)7-9-3-1-2-4-12(9)17-13;/h1-6,8H,7H2,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 9H-xanthene-2-carboxylate?
sodium 9H-xanthene-2-carboxylate has a molecular weight of 248.21 g/mol, XLogP of -1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 9H-xanthene-2-carboxylate is sourced from PubChem (CID 141396491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).