bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid

C18H14Cl2N2O9S3 — CID 71335408

IUPACbis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid
SMILESO=S(=O)(O)c1cccc2c(Cl)nccc12.O=S(=O)(O)c1cccc2c(Cl)nccc12.O=S(O)O
InChIInChI=1S/2C9H6ClNO3S.H2O3S/c2*10-9-7-2-1-3-8(15(12,13)14)6(7)4-5-11-9;1-4(2)3/h2*1-5H,(H,12,13,14);(H2,1,2,3)
InChIKeyXCJXAMIAZOYZHJ-UHFFFAOYSA-N
MW569.42 g/mol
LogP3.95
Rot. Bonds2

About bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid

bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid (PubChem CID 71335408) has the molecular formula C18H14Cl2N2O9S3 and a molecular weight of 569.42 g/mol. Its IUPAC name is bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid.

Molecular Properties

Compound Namebis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid
PubChem CID71335408
Molecular FormulaC18H14Cl2N2O9S3
Molecular Weight569.42 g/mol
Exact Mass567.92
IUPAC Namebis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid
SMILESO=S(=O)(O)c1cccc2c(Cl)nccc12.O=S(=O)(O)c1cccc2c(Cl)nccc12.O=S(O)O
InChIInChI=1S/2C9H6ClNO3S.H2O3S/c2*10-9-7-2-1-3-8(15(12,13)14)6(7)4-5-11-9;1-4(2)3/h2*1-5H,(H,12,13,14);(H2,1,2,3)
InChIKeyXCJXAMIAZOYZHJ-UHFFFAOYSA-N
XLogP3.95
TPSA192.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.42
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous 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 bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid?
The IUPAC name of bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid (CID 71335408) is bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid.
What is the SMILES notation for bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid?
The canonical SMILES for bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid is O=S(=O)(O)c1cccc2c(Cl)nccc12.O=S(=O)(O)c1cccc2c(Cl)nccc12.O=S(O)O.
What is the InChIKey of bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid?
The InChIKey is XCJXAMIAZOYZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H6ClNO3S.H2O3S/c2*10-9-7-2-1-3-8(15(12,13)14)6(7)4-5-11-9;1-4(2)3/h2*1-5H,(H,12,13,14);(H2,1,2,3).
What are the key properties of bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid?
bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid has a molecular weight of 569.42 g/mol, XLogP of 3.95, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloroisoquinoline-5-sulfonic acid);sulfurous acid is sourced from PubChem (CID 71335408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).