1,4-dichloroisoquinoline-7-sulfinic acid

C9H5Cl2NO2S — CID 54429071

IUPAC1,4-dichloroisoquinoline-7-sulfinic acid
SMILESO=S(O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C9H5Cl2NO2S/c10-8-4-12-9(11)7-3-5(15(13)14)1-2-6(7)8/h1-4H,(H,13,14)
InChIKeyLTPYMJNMVQYMGN-UHFFFAOYSA-N
MW262.12 g/mol
LogP3.12
Rot. Bonds1

About 1,4-dichloroisoquinoline-7-sulfinic acid

1,4-dichloroisoquinoline-7-sulfinic acid (PubChem CID 54429071) has the molecular formula C9H5Cl2NO2S and a molecular weight of 262.12 g/mol. Its IUPAC name is 1,4-dichloroisoquinoline-7-sulfinic acid.

Molecular Properties

Compound Name1,4-dichloroisoquinoline-7-sulfinic acid
PubChem CID54429071
Molecular FormulaC9H5Cl2NO2S
Molecular Weight262.12 g/mol
Exact Mass260.94
IUPAC Name1,4-dichloroisoquinoline-7-sulfinic acid
SMILESO=S(O)c1ccc2c(Cl)cnc(Cl)c2c1
InChIInChI=1S/C9H5Cl2NO2S/c10-8-4-12-9(11)7-3-5(15(13)14)1-2-6(7)8/h1-4H,(H,13,14)
InChIKeyLTPYMJNMVQYMGN-UHFFFAOYSA-N
XLogP3.12
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 1,4-dichloroisoquinoline-7-sulfinic 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 1,4-dichloroisoquinoline-7-sulfinic acid?
The IUPAC name of 1,4-dichloroisoquinoline-7-sulfinic acid (CID 54429071) is 1,4-dichloroisoquinoline-7-sulfinic acid.
What is the SMILES notation for 1,4-dichloroisoquinoline-7-sulfinic acid?
The canonical SMILES for 1,4-dichloroisoquinoline-7-sulfinic acid is O=S(O)c1ccc2c(Cl)cnc(Cl)c2c1.
What is the InChIKey of 1,4-dichloroisoquinoline-7-sulfinic acid?
The InChIKey is LTPYMJNMVQYMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO2S/c10-8-4-12-9(11)7-3-5(15(13)14)1-2-6(7)8/h1-4H,(H,13,14).
What are the key properties of 1,4-dichloroisoquinoline-7-sulfinic acid?
1,4-dichloroisoquinoline-7-sulfinic acid has a molecular weight of 262.12 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloroisoquinoline-7-sulfinic acid is sourced from PubChem (CID 54429071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).