6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride

C9H5BrClNO3S — CID 57439900

IUPAC6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride
SMILESO=c1[nH]cc(S(=O)(=O)Cl)c2cc(Br)ccc12
InChIInChI=1S/C9H5BrClNO3S/c10-5-1-2-6-7(3-5)8(16(11,14)15)4-12-9(6)13/h1-4H,(H,12,13)
InChIKeyFTJUXLZAEKFPGR-UHFFFAOYSA-N
MW322.57 g/mol
LogP2.22
Rot. Bonds1

About 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride

6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride (PubChem CID 57439900) has the molecular formula C9H5BrClNO3S and a molecular weight of 322.57 g/mol. Its IUPAC name is 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride.

Molecular Properties

Compound Name6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride
PubChem CID57439900
Molecular FormulaC9H5BrClNO3S
Molecular Weight322.57 g/mol
Exact Mass320.89
IUPAC Name6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride
SMILESO=c1[nH]cc(S(=O)(=O)Cl)c2cc(Br)ccc12
InChIInChI=1S/C9H5BrClNO3S/c10-5-1-2-6-7(3-5)8(16(11,14)15)4-12-9(6)13/h1-4H,(H,12,13)
InChIKeyFTJUXLZAEKFPGR-UHFFFAOYSA-N
XLogP2.22
TPSA67.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.57
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride 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 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The IUPAC name of 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride (CID 57439900) is 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride.
What is the SMILES notation for 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The canonical SMILES for 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride is O=c1[nH]cc(S(=O)(=O)Cl)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
The InChIKey is FTJUXLZAEKFPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClNO3S/c10-5-1-2-6-7(3-5)8(16(11,14)15)4-12-9(6)13/h1-4H,(H,12,13).
What are the key properties of 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride?
6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride has a molecular weight of 322.57 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-oxo-2H-isoquinoline-4-sulfonyl chloride is sourced from PubChem (CID 57439900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).