4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid

C18H17NO4S — CID 130273650

IUPAC4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)O)cc2)c2cccc(C)c2n1
InChIInChI=1S/C18H17NO4S/c1-12-4-3-5-17-14(10-13(2)19-18(12)17)11-23-15-6-8-16(9-7-15)24(20,21)22/h3-10H,11H2,1-2H3,(H,20,21,22)
InChIKeyHCBGVDJJORHGLM-UHFFFAOYSA-N
MW343.40 g/mol
LogP3.68
Rot. Bonds4

About 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid

4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid (PubChem CID 130273650) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid
PubChem CID130273650
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Name4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)O)cc2)c2cccc(C)c2n1
InChIInChI=1S/C18H17NO4S/c1-12-4-3-5-17-14(10-13(2)19-18(12)17)11-23-15-6-8-16(9-7-15)24(20,21)22/h3-10H,11H2,1-2H3,(H,20,21,22)
InChIKeyHCBGVDJJORHGLM-UHFFFAOYSA-N
XLogP3.68
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic 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 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid?
The IUPAC name of 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid (CID 130273650) is 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid.
What is the SMILES notation for 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid?
The canonical SMILES for 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid is Cc1cc(COc2ccc(S(=O)(=O)O)cc2)c2cccc(C)c2n1.
What is the InChIKey of 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid?
The InChIKey is HCBGVDJJORHGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-12-4-3-5-17-14(10-13(2)19-18(12)17)11-23-15-6-8-16(9-7-15)24(20,21)22/h3-10H,11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid?
4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid has a molecular weight of 343.40 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,8-dimethylquinolin-4-yl)methoxy]benzenesulfonic acid is sourced from PubChem (CID 130273650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).