sodium 4,6-dihydroxynaphthalene-2-sulfonate

C10H7NaO5S — CID 5001507

IUPACsodium 4,6-dihydroxynaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2cc(O)ccc2c1.[Na+]
InChIInChI=1S/C10H8O5S.Na/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,11-12H,(H,13,14,15);/q;+1/p-1
InChIKeyKJIKTXVDOGQVIJ-UHFFFAOYSA-M
MW262.22 g/mol
LogP-1.84
Rot. Bonds1

About sodium 4,6-dihydroxynaphthalene-2-sulfonate

sodium 4,6-dihydroxynaphthalene-2-sulfonate (PubChem CID 5001507) has the molecular formula C10H7NaO5S and a molecular weight of 262.22 g/mol. Its IUPAC name is sodium 4,6-dihydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 4,6-dihydroxynaphthalene-2-sulfonate
PubChem CID5001507
Molecular FormulaC10H7NaO5S
Molecular Weight262.22 g/mol
Exact Mass261.99
IUPAC Namesodium 4,6-dihydroxynaphthalene-2-sulfonate
SMILESO=S(=O)([O-])c1cc(O)c2cc(O)ccc2c1.[Na+]
InChIInChI=1S/C10H8O5S.Na/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,11-12H,(H,13,14,15);/q;+1/p-1
InChIKeyKJIKTXVDOGQVIJ-UHFFFAOYSA-M
XLogP-1.84
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4,6-dihydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 4,6-dihydroxynaphthalene-2-sulfonate (CID 5001507) is sodium 4,6-dihydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 4,6-dihydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 4,6-dihydroxynaphthalene-2-sulfonate is O=S(=O)([O-])c1cc(O)c2cc(O)ccc2c1.[Na+].
What is the InChIKey of sodium 4,6-dihydroxynaphthalene-2-sulfonate?
The InChIKey is KJIKTXVDOGQVIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8O5S.Na/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7;/h1-5,11-12H,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 4,6-dihydroxynaphthalene-2-sulfonate?
sodium 4,6-dihydroxynaphthalene-2-sulfonate has a molecular weight of 262.22 g/mol, XLogP of -1.84, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,6-dihydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 5001507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).