sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid

C13H13NaO6S — CID 21417905

IUPACsodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[c-]cccc2c1OCC(O)CO.[Na+]
InChIInChI=1S/C13H13O6S.Na/c14-7-10(15)8-19-13-11-4-2-1-3-9(11)5-6-12(13)20(16,17)18;/h1-2,4-6,10,14-15H,7-8H2,(H,16,17,18);/q-1;+1
InChIKeyDFNADKBKRUVOFQ-UHFFFAOYSA-N
MW320.30 g/mol
LogP-2.38
Rot. Bonds5

About sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid

sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid (PubChem CID 21417905) has the molecular formula C13H13NaO6S and a molecular weight of 320.30 g/mol. Its IUPAC name is sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid.

Molecular Properties

Compound Namesodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid
PubChem CID21417905
Molecular FormulaC13H13NaO6S
Molecular Weight320.30 g/mol
Exact Mass320.03
IUPAC Namesodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid
SMILESO=S(=O)(O)c1ccc2[c-]cccc2c1OCC(O)CO.[Na+]
InChIInChI=1S/C13H13O6S.Na/c14-7-10(15)8-19-13-11-4-2-1-3-9(11)5-6-12(13)20(16,17)18;/h1-2,4-6,10,14-15H,7-8H2,(H,16,17,18);/q-1;+1
InChIKeyDFNADKBKRUVOFQ-UHFFFAOYSA-N
XLogP-2.38
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-2.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid?
The IUPAC name of sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid (CID 21417905) is sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid.
What is the SMILES notation for sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid?
The canonical SMILES for sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid is O=S(=O)(O)c1ccc2[c-]cccc2c1OCC(O)CO.[Na+].
What is the InChIKey of sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid?
The InChIKey is DFNADKBKRUVOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13O6S.Na/c14-7-10(15)8-19-13-11-4-2-1-3-9(11)5-6-12(13)20(16,17)18;/h1-2,4-6,10,14-15H,7-8H2,(H,16,17,18);/q-1;+1.
What are the key properties of sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid?
sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid has a molecular weight of 320.30 g/mol, XLogP of -2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,3-dihydroxypropoxy)-5H-naphthalen-5-ide-2-sulfonic acid is sourced from PubChem (CID 21417905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).