2-(2-aminoethoxy)naphthalene-1-sulfonic acid

C₁₂H₁₃NO₄S — CID 139785421

About 2-(2-aminoethoxy)naphthalene-1-sulfonic acid

2-(2-aminoethoxy)naphthalene-1-sulfonic acid (PubChem CID 139785421) has the molecular formula C₁₂H₁₃NO₄S and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(2-aminoethoxy)naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 2-(2-aminoethoxy)naphthalene-1-sulfonic acid
• PubChem CID: 139785421
• Molecular Formula: C₁₂H₁₃NO₄S
• Molecular Weight: 267.31 g/mol
• Exact Mass: 267.06
• IUPAC Name: 2-(2-aminoethoxy)naphthalene-1-sulfonic acid
• SMILES: NCCOc1ccc2ccccc2c1S(=O)(=O)O
• InChI: InChI=1S/C12H13NO4S/c13-7-8-17-11-6-5-9-3-1-2-4-10(9)12(11)18(14,15)16/h1-6H,7-8,13H2,(H,14,15,16)
• InChIKey: XRAMYRFIMQLTKU-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.31
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)naphthalene-1-sulfonic acid?

The IUPAC name of 2-(2-aminoethoxy)naphthalene-1-sulfonic acid (CID 139785421) is 2-(2-aminoethoxy)naphthalene-1-sulfonic acid.

What is the SMILES notation for 2-(2-aminoethoxy)naphthalene-1-sulfonic acid?

The canonical SMILES for 2-(2-aminoethoxy)naphthalene-1-sulfonic acid is NCCOc1ccc2ccccc2c1S(=O)(=O)O.

What is the InChIKey of 2-(2-aminoethoxy)naphthalene-1-sulfonic acid?

The InChIKey is XRAMYRFIMQLTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4S/c13-7-8-17-11-6-5-9-3-1-2-4-10(9)12(11)18(14,15)16/h1-6H,7-8,13H2,(H,14,15,16).

What are the key properties of 2-(2-aminoethoxy)naphthalene-1-sulfonic acid?

2-(2-aminoethoxy)naphthalene-1-sulfonic acid has a molecular weight of 267.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-aminoethoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 139785421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139785421 — identifiers, structure, computed properties (public domain)

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