2-(chloromethyl)-1-methylsulfonylpyrrole

C6H8ClNO2S — CID 10607830

IUPAC2-(chloromethyl)-1-methylsulfonylpyrrole
SMILESCS(=O)(=O)n1cccc1CCl
InChIInChI=1S/C6H8ClNO2S/c1-11(9,10)8-4-2-3-6(8)5-7/h2-4H,5H2,1H3
InChIKeyUWLHXRTWYGHNEM-UHFFFAOYSA-N
MW193.66 g/mol
LogP1.03
Rot. Bonds2

About 2-(chloromethyl)-1-methylsulfonylpyrrole

2-(chloromethyl)-1-methylsulfonylpyrrole (PubChem CID 10607830) has the molecular formula C6H8ClNO2S and a molecular weight of 193.66 g/mol. Its IUPAC name is 2-(chloromethyl)-1-methylsulfonylpyrrole.

Molecular Properties

Compound Name2-(chloromethyl)-1-methylsulfonylpyrrole
PubChem CID10607830
Molecular FormulaC6H8ClNO2S
Molecular Weight193.66 g/mol
Exact Mass193.00
IUPAC Name2-(chloromethyl)-1-methylsulfonylpyrrole
SMILESCS(=O)(=O)n1cccc1CCl
InChIInChI=1S/C6H8ClNO2S/c1-11(9,10)8-4-2-3-6(8)5-7/h2-4H,5H2,1H3
InChIKeyUWLHXRTWYGHNEM-UHFFFAOYSA-N
XLogP1.03
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.66
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-methylsulfonylpyrrole?
The IUPAC name of 2-(chloromethyl)-1-methylsulfonylpyrrole (CID 10607830) is 2-(chloromethyl)-1-methylsulfonylpyrrole.
What is the SMILES notation for 2-(chloromethyl)-1-methylsulfonylpyrrole?
The canonical SMILES for 2-(chloromethyl)-1-methylsulfonylpyrrole is CS(=O)(=O)n1cccc1CCl.
What is the InChIKey of 2-(chloromethyl)-1-methylsulfonylpyrrole?
The InChIKey is UWLHXRTWYGHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2S/c1-11(9,10)8-4-2-3-6(8)5-7/h2-4H,5H2,1H3.
What are the key properties of 2-(chloromethyl)-1-methylsulfonylpyrrole?
2-(chloromethyl)-1-methylsulfonylpyrrole has a molecular weight of 193.66 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-methylsulfonylpyrrole is sourced from PubChem (CID 10607830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).