3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid

C10H10N2O4S — CID 22003068

IUPAC3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)O)c(N)c(O)c2c1
InChIInChI=1S/C10H10N2O4S/c11-6-2-1-5-3-8(17(14,15)16)9(12)10(13)7(5)4-6/h1-4,13H,11-12H2,(H,14,15,16)
InChIKeyZPCBLMURSIOWBA-UHFFFAOYSA-N
MW254.27 g/mol
LogP0.96
Rot. Bonds1

About 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid

3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 22003068) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID22003068
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid
SMILESNc1ccc2cc(S(=O)(=O)O)c(N)c(O)c2c1
InChIInChI=1S/C10H10N2O4S/c11-6-2-1-5-3-8(17(14,15)16)9(12)10(13)7(5)4-6/h1-4,13H,11-12H2,(H,14,15,16)
InChIKeyZPCBLMURSIOWBA-UHFFFAOYSA-N
XLogP0.96
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid (CID 22003068) is 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid is Nc1ccc2cc(S(=O)(=O)O)c(N)c(O)c2c1.
What is the InChIKey of 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is ZPCBLMURSIOWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c11-6-2-1-5-3-8(17(14,15)16)9(12)10(13)7(5)4-6/h1-4,13H,11-12H2,(H,14,15,16).
What are the key properties of 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid?
3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 254.27 g/mol, XLogP of 0.96, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 22003068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).