2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine

C9H9ClF3NO2S — CID 66328494

IUPAC2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine
SMILESO=S(=O)(CCCCl)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C9H9ClF3NO2S/c10-3-1-5-17(15,16)8-6-7(2-4-14-8)9(11,12)13/h2,4,6H,1,3,5H2
InChIKeyDTVCWFJWYNYVGU-UHFFFAOYSA-N
MW287.69 g/mol
LogP2.50
Rot. Bonds4

About 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine

2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine (PubChem CID 66328494) has the molecular formula C9H9ClF3NO2S and a molecular weight of 287.69 g/mol. Its IUPAC name is 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine
PubChem CID66328494
Molecular FormulaC9H9ClF3NO2S
Molecular Weight287.69 g/mol
Exact Mass287.00
IUPAC Name2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine
SMILESO=S(=O)(CCCCl)c1cc(C(F)(F)F)ccn1
InChIInChI=1S/C9H9ClF3NO2S/c10-3-1-5-17(15,16)8-6-7(2-4-14-8)9(11,12)13/h2,4,6H,1,3,5H2
InChIKeyDTVCWFJWYNYVGU-UHFFFAOYSA-N
XLogP2.50
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.69
LogP ≤ 52.50
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-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine (CID 66328494) is 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine is O=S(=O)(CCCCl)c1cc(C(F)(F)F)ccn1.
What is the InChIKey of 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine?
The InChIKey is DTVCWFJWYNYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NO2S/c10-3-1-5-17(15,16)8-6-7(2-4-14-8)9(11,12)13/h2,4,6H,1,3,5H2.
What are the key properties of 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine?
2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine has a molecular weight of 287.69 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropylsulfonyl)-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 66328494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).