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

C12H12O5S — CID 139692859

IUPAC2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(OCCO)ccc2ccccc12
InChIInChI=1S/C12H12O5S/c13-7-8-17-11-6-5-9-3-1-2-4-10(9)12(11)18(14,15)16/h1-6,13H,7-8H2,(H,14,15,16)
InChIKeyDUEZZANFDABJDF-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.46
Rot. Bonds4

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

2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid (PubChem CID 139692859) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid
PubChem CID139692859
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid
SMILESO=S(=O)(O)c1c(OCCO)ccc2ccccc12
InChIInChI=1S/C12H12O5S/c13-7-8-17-11-6-5-9-3-1-2-4-10(9)12(11)18(14,15)16/h1-6,13H,7-8H2,(H,14,15,16)
InChIKeyDUEZZANFDABJDF-UHFFFAOYSA-N
XLogP1.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid 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

2-(2-aminoethoxy)naphthalene-1-sulfonic acid
CID 139785421
2-(3-sulfopropoxy)naphthalene-1-sulfonic acid
CID 172802950
2-prop-2-enoyloxynaphthalene-1-sulfonic acid
CID 19032205
2-sulfanylnaphthalene-1-sulfonic acid
CID 23287460
2-[1-[2-(2-methoxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 144623852
2-[1-[2-[[4-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 169258581
CID 87562735
CID 87562735
azane;2-[(1-sulfonaphthalen-2-yl)methyl]naphthalene-1-sulfonic acid
CID 138400262
2-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethoxy]ethoxy]ethanol
CID 12994977
2-[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol;bis(2-methylprop-2-enoic acid)
CID 86743802
1-[2-(2-hydroxyethoxy)naphthalen-1-yl]ethanone;1-(2-hydroxynaphthalen-1-yl)ethanone
CID 157383372
2-(5-hydroxypentoxy)naphthalene-1-carbaldehyde
CID 62228685

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid?
The IUPAC name of 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid (CID 139692859) is 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid is O=S(=O)(O)c1c(OCCO)ccc2ccccc12.
What is the InChIKey of 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid?
The InChIKey is DUEZZANFDABJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c13-7-8-17-11-6-5-9-3-1-2-4-10(9)12(11)18(14,15)16/h1-6,13H,7-8H2,(H,14,15,16).
What are the key properties of 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid?
2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid has a molecular weight of 268.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)naphthalene-1-sulfonic acid is sourced from PubChem (CID 139692859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).