1-chloro-4-methylsulfonylisoquinoline

C10H8ClNO2S — CID 58724163

IUPAC1-chloro-4-methylsulfonylisoquinoline
SMILESCS(=O)(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C10H8ClNO2S/c1-15(13,14)9-6-12-10(11)8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyHRFBNBWUHGFFTC-UHFFFAOYSA-N
MW241.70 g/mol
LogP2.29
Rot. Bonds1

About 1-chloro-4-methylsulfonylisoquinoline

1-chloro-4-methylsulfonylisoquinoline (PubChem CID 58724163) has the molecular formula C10H8ClNO2S and a molecular weight of 241.70 g/mol. Its IUPAC name is 1-chloro-4-methylsulfonylisoquinoline.

Molecular Properties

Compound Name1-chloro-4-methylsulfonylisoquinoline
PubChem CID58724163
Molecular FormulaC10H8ClNO2S
Molecular Weight241.70 g/mol
Exact Mass241.00
IUPAC Name1-chloro-4-methylsulfonylisoquinoline
SMILESCS(=O)(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C10H8ClNO2S/c1-15(13,14)9-6-12-10(11)8-5-3-2-4-7(8)9/h2-6H,1H3
InChIKeyHRFBNBWUHGFFTC-UHFFFAOYSA-N
XLogP2.29
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.70
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylsulfonylisoquinoline?
The IUPAC name of 1-chloro-4-methylsulfonylisoquinoline (CID 58724163) is 1-chloro-4-methylsulfonylisoquinoline.
What is the SMILES notation for 1-chloro-4-methylsulfonylisoquinoline?
The canonical SMILES for 1-chloro-4-methylsulfonylisoquinoline is CS(=O)(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-4-methylsulfonylisoquinoline?
The InChIKey is HRFBNBWUHGFFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2S/c1-15(13,14)9-6-12-10(11)8-5-3-2-4-7(8)9/h2-6H,1H3.
What are the key properties of 1-chloro-4-methylsulfonylisoquinoline?
1-chloro-4-methylsulfonylisoquinoline has a molecular weight of 241.70 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylsulfonylisoquinoline is sourced from PubChem (CID 58724163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).