trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)

C21H15Na3O15 — CID 139835133

IUPACtrisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
SMILESO=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/3C7H6O5.3Na/c3*8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h3*1-2,8-10H,(H,11,12);;;/q;;;3*+1/p-3
InChIKeyZLJPFIYJQJALDH-UHFFFAOYSA-K
MW576.31 g/mol
LogP-9.38
Rot. Bonds3

About trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)

trisodium;tris(4-carboxy-2,6-dihydroxyphenolate) (PubChem CID 139835133) has the molecular formula C21H15Na3O15 and a molecular weight of 576.31 g/mol. Its IUPAC name is trisodium;tris(4-carboxy-2,6-dihydroxyphenolate).

Molecular Properties

Compound Nametrisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
PubChem CID139835133
Molecular FormulaC21H15Na3O15
Molecular Weight576.31 g/mol
Exact Mass576.01
IUPAC Nametrisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
SMILESO=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.[Na+].[Na+].[Na+]
InChIInChI=1S/3C7H6O5.3Na/c3*8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h3*1-2,8-10H,(H,11,12);;;/q;;;3*+1/p-3
InChIKeyZLJPFIYJQJALDH-UHFFFAOYSA-K
XLogP-9.38
TPSA302.46 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500576.31
LogP ≤ 5-9.38
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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Related Compounds

tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
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CID 173410095
bismuth;copper;pentakis(4-carboxy-2,6-dihydroxyphenolate)
CID 175210164
bismuth;4-carboxy-2,6-dihydroxyphenolate;hydroxide;iodide
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4-carboxy-2,6-dihydroxyphenolate;trimethylazanium;chloride
CID 174633129
4-carboxy-2-(5-carboxy-3-hydroxy-2-oxidophenyl)-6-hydroxyphenolate
CID 54750826
4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium
CID 54723196
4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium
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CID 370
lithium 5-carboxy-2,3-dihydroxyphenolate
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CID 173368262
CID 173368262

Frequently Asked Questions

What is the IUPAC name of trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)?
The IUPAC name of trisodium;tris(4-carboxy-2,6-dihydroxyphenolate) (CID 139835133) is trisodium;tris(4-carboxy-2,6-dihydroxyphenolate).
What is the SMILES notation for trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)?
The canonical SMILES for trisodium;tris(4-carboxy-2,6-dihydroxyphenolate) is O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)?
The InChIKey is ZLJPFIYJQJALDH-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H6O5.3Na/c3*8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h3*1-2,8-10H,(H,11,12);;;/q;;;3*+1/p-3.
What are the key properties of trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)?
trisodium;tris(4-carboxy-2,6-dihydroxyphenolate) has a molecular weight of 576.31 g/mol, XLogP of -9.38, 3 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;tris(4-carboxy-2,6-dihydroxyphenolate) is sourced from PubChem (CID 139835133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).