4-amino-3-hydroxynaphthalene-1,5-disulfonic acid

C10H9NO7S2 — CID 19768160

IUPAC4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
SMILESNc1c(O)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C10H9NO7S2/c11-10-6(12)4-8(20(16,17)18)5-2-1-3-7(9(5)10)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyZHFQMIJJHMEELH-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.62
Rot. Bonds2

About 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid

4-amino-3-hydroxynaphthalene-1,5-disulfonic acid (PubChem CID 19768160) has the molecular formula C10H9NO7S2 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
PubChem CID19768160
Molecular FormulaC10H9NO7S2
Molecular Weight319.32 g/mol
Exact Mass318.98
IUPAC Name4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
SMILESNc1c(O)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C10H9NO7S2/c11-10-6(12)4-8(20(16,17)18)5-2-1-3-7(9(5)10)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyZHFQMIJJHMEELH-UHFFFAOYSA-N
XLogP0.62
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_no_alk_A(1)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 159749157
CID 159749157
sodium 4-aminonaphthalene-1,5-disulfonic acid
CID 126465863
potassium 4-amino-5-hydroxy-3-sulfonaphthalene-1-sulfonate
CID 5338245
4-amino-3-hydroxynaphthalene-1-sulfonic acid;naphthalen-2-ol
CID 88730201
CID 86743193
CID 86743193
CID 87275188
CID 87275188
1,5-Naphthalene disulfonic acid,sodium salt
CID 87069218
naphthalene-1,5-disulfonic acid;silver
CID 88762000
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263
4-amino-5-chloronaphthalene-1-sulfonic acid
CID 130155184
benzo[g][1,2,3]benzoxadiazole-5,9-disulfonic acid
CID 56842895

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid?
The IUPAC name of 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid (CID 19768160) is 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid?
The canonical SMILES for 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid is Nc1c(O)cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid?
The InChIKey is ZHFQMIJJHMEELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO7S2/c11-10-6(12)4-8(20(16,17)18)5-2-1-3-7(9(5)10)19(13,14)15/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid?
4-amino-3-hydroxynaphthalene-1,5-disulfonic acid has a molecular weight of 319.32 g/mol, XLogP of 0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-hydroxynaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 19768160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).