trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride

C6H9Na3O11S3 — CID 173394878

IUPACtrisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1S(=O)(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H6O11S3.3Na.3H/c7-2-1-3(18(9,10)11)5(19(12,13)14)6(4(2)8)20(15,16)17;;;;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;;;;/q;3*+1;3*-1
InChIKeyPFTYUMPQBSIFGA-UHFFFAOYSA-N
MW422.30 g/mol
LogP-9.81
Rot. Bonds3

About trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride

trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride (PubChem CID 173394878) has the molecular formula C6H9Na3O11S3 and a molecular weight of 422.30 g/mol. Its IUPAC name is trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride.

Molecular Properties

Compound Nametrisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
PubChem CID173394878
Molecular FormulaC6H9Na3O11S3
Molecular Weight422.30 g/mol
Exact Mass421.90
IUPAC Nametrisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride
SMILESO=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1S(=O)(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H6O11S3.3Na.3H/c7-2-1-3(18(9,10)11)5(19(12,13)14)6(4(2)8)20(15,16)17;;;;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;;;;/q;3*+1;3*-1
InChIKeyPFTYUMPQBSIFGA-UHFFFAOYSA-N
XLogP-9.81
TPSA203.57 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 5-9.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride?
The IUPAC name of trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride (CID 173394878) is trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride.
What is the SMILES notation for trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride?
The canonical SMILES for trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride is O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1S(=O)(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride?
The InChIKey is PFTYUMPQBSIFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O11S3.3Na.3H/c7-2-1-3(18(9,10)11)5(19(12,13)14)6(4(2)8)20(15,16)17;;;;;;/h1,7-8H,(H,9,10,11)(H,12,13,14)(H,15,16,17);;;;;;/q;3*+1;3*-1.
What are the key properties of trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride?
trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride has a molecular weight of 422.30 g/mol, XLogP of -9.81, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4,5-dihydroxybenzene-1,2,3-trisulfonic acid;hydride is sourced from PubChem (CID 173394878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).