3-acetyl-4-hydroxynaphthalene-1-sulfonic acid

C12H10O5S — CID 121013601

IUPAC3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C12H10O5S/c1-7(13)10-6-11(18(15,16)17)8-4-2-3-5-9(8)12(10)14/h2-6,14H,1H3,(H,15,16,17)
InChIKeyRRJMPAHZYFJGMM-UHFFFAOYSA-N
MW266.27 g/mol
LogP1.99
Rot. Bonds2

About 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid

3-acetyl-4-hydroxynaphthalene-1-sulfonic acid (PubChem CID 121013601) has the molecular formula C12H10O5S and a molecular weight of 266.27 g/mol. Its IUPAC name is 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
PubChem CID121013601
Molecular FormulaC12H10O5S
Molecular Weight266.27 g/mol
Exact Mass266.02
IUPAC Name3-acetyl-4-hydroxynaphthalene-1-sulfonic acid
SMILESCC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O
InChIInChI=1S/C12H10O5S/c1-7(13)10-6-11(18(15,16)17)8-4-2-3-5-9(8)12(10)14/h2-6,14H,1H3,(H,15,16,17)
InChIKeyRRJMPAHZYFJGMM-UHFFFAOYSA-N
XLogP1.99
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-acetyl-4-hydroxynaphthalene-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

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid (CID 121013601) is 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid is CC(=O)c1cc(S(=O)(=O)O)c2ccccc2c1O.
What is the InChIKey of 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is RRJMPAHZYFJGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5S/c1-7(13)10-6-11(18(15,16)17)8-4-2-3-5-9(8)12(10)14/h2-6,14H,1H3,(H,15,16,17).
What are the key properties of 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid?
3-acetyl-4-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 266.27 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 121013601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).