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

C12H13NO4S — CID 139785421

IUPAC2-(2-aminoethoxy)naphthalene-1-sulfonic acid
SMILESNCCOc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=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)
InChIKeyXRAMYRFIMQLTKU-UHFFFAOYSA-N
MW267.31 g/mol
LogP1.42
Rot. Bonds4

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 Name2-(2-aminoethoxy)naphthalene-1-sulfonic acid
PubChem CID139785421
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Name2-(2-aminoethoxy)naphthalene-1-sulfonic acid
SMILESNCCOc1ccc2ccccc2c1S(=O)(=O)O
InChIInChI=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)
InChIKeyXRAMYRFIMQLTKU-UHFFFAOYSA-N
XLogP1.42
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).