sodium 5-amino-6-ethoxynaphthalene-2-sulfonate

C12H12NNaO4S — CID 23690152

IUPACsodium 5-amino-6-ethoxynaphthalene-2-sulfonate
SMILESCCOc1ccc2cc(S(=O)(=O)[O-])ccc2c1N.[Na+]
InChIInChI=1S/C12H13NO4S.Na/c1-2-17-11-6-3-8-7-9(18(14,15)16)4-5-10(8)12(11)13;/h3-7H,2,13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyJDSIKRXXRVRPJF-UHFFFAOYSA-M
MW289.29 g/mol
LogP-1.27
Rot. Bonds3

About sodium 5-amino-6-ethoxynaphthalene-2-sulfonate

sodium 5-amino-6-ethoxynaphthalene-2-sulfonate (PubChem CID 23690152) has the molecular formula C12H12NNaO4S and a molecular weight of 289.29 g/mol. Its IUPAC name is sodium 5-amino-6-ethoxynaphthalene-2-sulfonate.

Molecular Properties

Compound Namesodium 5-amino-6-ethoxynaphthalene-2-sulfonate
PubChem CID23690152
Molecular FormulaC12H12NNaO4S
Molecular Weight289.29 g/mol
Exact Mass289.04
IUPAC Namesodium 5-amino-6-ethoxynaphthalene-2-sulfonate
SMILESCCOc1ccc2cc(S(=O)(=O)[O-])ccc2c1N.[Na+]
InChIInChI=1S/C12H13NO4S.Na/c1-2-17-11-6-3-8-7-9(18(14,15)16)4-5-10(8)12(11)13;/h3-7H,2,13H2,1H3,(H,14,15,16);/q;+1/p-1
InChIKeyJDSIKRXXRVRPJF-UHFFFAOYSA-M
XLogP-1.27
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-1.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 5-amino-6-ethoxynaphthalene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-6-ethoxynaphthalene-2-sulfonamide
CID 154105512
sodium 4-ethoxy-3-methylbenzenesulfonate
CID 112705045
5-bis(2-ethoxy-6-sulfonaphthalen-1-yl)phosphanyl-6-ethoxynaphthalene-2-sulfonic acid
CID 102442046
disodium;4-amino-3-hydroxynaphthalene-2,7-disulfonate
CID 16176
5-aminonaphthalene-2-sulfonate
CID 6994087
sodium 6-ethylnaphthalene-2-sulfonate
CID 101315129
4-ethoxy-3-fluorobenzenesulfonamide
CID 43164444
sodium 4,6-diethylnaphthalene-2-sulfonate
CID 101324946
sodium 5,6-dioctylnaphthalene-2-sulfonate
CID 101325072
sodium 5,6-dihexylnaphthalene-2-sulfonate
CID 101325030
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
4-bromo-3-ethoxybenzenesulfonamide
CID 47000870

Frequently Asked Questions

What is the IUPAC name of sodium 5-amino-6-ethoxynaphthalene-2-sulfonate?
The IUPAC name of sodium 5-amino-6-ethoxynaphthalene-2-sulfonate (CID 23690152) is sodium 5-amino-6-ethoxynaphthalene-2-sulfonate.
What is the SMILES notation for sodium 5-amino-6-ethoxynaphthalene-2-sulfonate?
The canonical SMILES for sodium 5-amino-6-ethoxynaphthalene-2-sulfonate is CCOc1ccc2cc(S(=O)(=O)[O-])ccc2c1N.[Na+].
What is the InChIKey of sodium 5-amino-6-ethoxynaphthalene-2-sulfonate?
The InChIKey is JDSIKRXXRVRPJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO4S.Na/c1-2-17-11-6-3-8-7-9(18(14,15)16)4-5-10(8)12(11)13;/h3-7H,2,13H2,1H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 5-amino-6-ethoxynaphthalene-2-sulfonate?
sodium 5-amino-6-ethoxynaphthalene-2-sulfonate has a molecular weight of 289.29 g/mol, XLogP of -1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-amino-6-ethoxynaphthalene-2-sulfonate is sourced from PubChem (CID 23690152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).