isoquinoline-7-sulfonyl chloride

C9H6ClNO2S — CID 22994526

IUPACisoquinoline-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2ccncc2c1
InChIInChI=1S/C9H6ClNO2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-6H
InChIKeyJBUVHNKPMYUEQY-UHFFFAOYSA-N
MW227.67 g/mol
LogP2.16
Rot. Bonds1

About isoquinoline-7-sulfonyl chloride

isoquinoline-7-sulfonyl chloride (PubChem CID 22994526) has the molecular formula C9H6ClNO2S and a molecular weight of 227.67 g/mol. Its IUPAC name is isoquinoline-7-sulfonyl chloride.

Molecular Properties

Compound Nameisoquinoline-7-sulfonyl chloride
PubChem CID22994526
Molecular FormulaC9H6ClNO2S
Molecular Weight227.67 g/mol
Exact Mass226.98
IUPAC Nameisoquinoline-7-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2ccncc2c1
InChIInChI=1S/C9H6ClNO2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-6H
InChIKeyJBUVHNKPMYUEQY-UHFFFAOYSA-N
XLogP2.16
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of isoquinoline-7-sulfonyl chloride?
The IUPAC name of isoquinoline-7-sulfonyl chloride (CID 22994526) is isoquinoline-7-sulfonyl chloride.
What is the SMILES notation for isoquinoline-7-sulfonyl chloride?
The canonical SMILES for isoquinoline-7-sulfonyl chloride is O=S(=O)(Cl)c1ccc2ccncc2c1.
What is the InChIKey of isoquinoline-7-sulfonyl chloride?
The InChIKey is JBUVHNKPMYUEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO2S/c10-14(12,13)9-2-1-7-3-4-11-6-8(7)5-9/h1-6H.
What are the key properties of isoquinoline-7-sulfonyl chloride?
isoquinoline-7-sulfonyl chloride has a molecular weight of 227.67 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-7-sulfonyl chloride is sourced from PubChem (CID 22994526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).