6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid

C12H11NO3S — CID 154100364

IUPAC6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid
SMILESNc1ccc2c3c(c(S(=O)(=O)O)ccc13)CC2
InChIInChI=1S/C12H11NO3S/c13-10-5-2-7-1-3-9-11(17(14,15)16)6-4-8(10)12(7)9/h2,4-6H,1,3,13H2,(H,14,15,16)
InChIKeyPUOSUMLJMASTKB-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.77
Rot. Bonds1

About 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid

6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid (PubChem CID 154100364) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid.

Molecular Properties

Compound Name6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid
PubChem CID154100364
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Name6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid
SMILESNc1ccc2c3c(c(S(=O)(=O)O)ccc13)CC2
InChIInChI=1S/C12H11NO3S/c13-10-5-2-7-1-3-9-11(17(14,15)16)6-4-8(10)12(7)9/h2,4-6H,1,3,13H2,(H,14,15,16)
InChIKeyPUOSUMLJMASTKB-UHFFFAOYSA-N
XLogP1.77
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid?
The IUPAC name of 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid (CID 154100364) is 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid.
What is the SMILES notation for 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid?
The canonical SMILES for 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid is Nc1ccc2c3c(c(S(=O)(=O)O)ccc13)CC2.
What is the InChIKey of 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid?
The InChIKey is PUOSUMLJMASTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c13-10-5-2-7-1-3-9-11(17(14,15)16)6-4-8(10)12(7)9/h2,4-6H,1,3,13H2,(H,14,15,16).
What are the key properties of 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid?
6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid has a molecular weight of 249.29 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,2-dihydroacenaphthylene-3-sulfonic acid is sourced from PubChem (CID 154100364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).