8-aminonaphthalene-1,6,7-trisulfonic acid

C10H9NO9S3 — CID 101310263

IUPAC8-aminonaphthalene-1,6,7-trisulfonic acid
SMILESNc1c(S(=O)(=O)O)c(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C10H9NO9S3/c11-9-8-5(2-1-3-6(8)21(12,13)14)4-7(22(15,16)17)10(9)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyVQIIUCYOFQRUBW-UHFFFAOYSA-N
MW383.38 g/mol
LogP0.16
Rot. Bonds3

About 8-aminonaphthalene-1,6,7-trisulfonic acid

8-aminonaphthalene-1,6,7-trisulfonic acid (PubChem CID 101310263) has the molecular formula C10H9NO9S3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 8-aminonaphthalene-1,6,7-trisulfonic acid.

Molecular Properties

Compound Name8-aminonaphthalene-1,6,7-trisulfonic acid
PubChem CID101310263
Molecular FormulaC10H9NO9S3
Molecular Weight383.38 g/mol
Exact Mass382.94
IUPAC Name8-aminonaphthalene-1,6,7-trisulfonic acid
SMILESNc1c(S(=O)(=O)O)c(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c12
InChIInChI=1S/C10H9NO9S3/c11-9-8-5(2-1-3-6(8)21(12,13)14)4-7(22(15,16)17)10(9)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
InChIKeyVQIIUCYOFQRUBW-UHFFFAOYSA-N
XLogP0.16
TPSA189.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7,8-diaminonaphthalene-1-sulfonic acid
CID 82254374
1,8-dihydroxynaphthalene-2,3-disulfonic acid
CID 22118049
2-aminonaphthalene-1,8-disulfonic acid
CID 101310221
naphthalene-1,3,8-trisulfonic acid
CID 18676649
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
8-amino-3-hydroxynaphthalene-1,2-disulfonic acid
CID 174828574
CID 159682573
CID 159682573
4-amino-3-hydroxynaphthalene-1,5-disulfonic acid
CID 19768160
naphthalene-1-sulfonic acid
CID 158712346
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid
CID 88611187
methanamine;naphthalene-1-sulfonic acid
CID 174421353
7-amino-8-ethylsulfonylnaphthalene-1-sulfonic acid;sulfuric acid
CID 88611186

Frequently Asked Questions

What is the IUPAC name of 8-aminonaphthalene-1,6,7-trisulfonic acid?
The IUPAC name of 8-aminonaphthalene-1,6,7-trisulfonic acid (CID 101310263) is 8-aminonaphthalene-1,6,7-trisulfonic acid.
What is the SMILES notation for 8-aminonaphthalene-1,6,7-trisulfonic acid?
The canonical SMILES for 8-aminonaphthalene-1,6,7-trisulfonic acid is Nc1c(S(=O)(=O)O)c(S(=O)(=O)O)cc2cccc(S(=O)(=O)O)c12.
What is the InChIKey of 8-aminonaphthalene-1,6,7-trisulfonic acid?
The InChIKey is VQIIUCYOFQRUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO9S3/c11-9-8-5(2-1-3-6(8)21(12,13)14)4-7(22(15,16)17)10(9)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20).
What are the key properties of 8-aminonaphthalene-1,6,7-trisulfonic acid?
8-aminonaphthalene-1,6,7-trisulfonic acid has a molecular weight of 383.38 g/mol, XLogP of 0.16, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-aminonaphthalene-1,6,7-trisulfonic acid is sourced from PubChem (CID 101310263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).