sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate

C12H10NNaO5S — CID 23688913

IUPACsodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate
SMILESCC(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1.[Na+]
InChIInChI=1S/C12H11NO5S.Na/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9;/h2-6,15H,1H3,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyVYDFNELGRXQZSB-UHFFFAOYSA-M
MW303.27 g/mol
LogP-1.59
Rot. Bonds2

About sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate

sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate (PubChem CID 23688913) has the molecular formula C12H10NNaO5S and a molecular weight of 303.27 g/mol. Its IUPAC name is sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate
PubChem CID23688913
Molecular FormulaC12H10NNaO5S
Molecular Weight303.27 g/mol
Exact Mass303.02
IUPAC Namesodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate
SMILESCC(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1.[Na+]
InChIInChI=1S/C12H11NO5S.Na/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9;/h2-6,15H,1H3,(H,13,14)(H,16,17,18);/q;+1/p-1
InChIKeyVYDFNELGRXQZSB-UHFFFAOYSA-M
XLogP-1.59
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-1.59
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 6-acetamido-4-hydroxynaphthalene-2-sulfonate?
The IUPAC name of sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate (CID 23688913) is sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate is CC(=O)Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1.[Na+].
What is the InChIKey of sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate?
The InChIKey is VYDFNELGRXQZSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11NO5S.Na/c1-7(14)13-9-3-2-8-4-10(19(16,17)18)6-12(15)11(8)5-9;/h2-6,15H,1H3,(H,13,14)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate?
sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate has a molecular weight of 303.27 g/mol, XLogP of -1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-acetamido-4-hydroxynaphthalene-2-sulfonate is sourced from PubChem (CID 23688913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).