1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene

C10H12ClFO2S — CID 54433106

IUPAC1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene
SMILESO=S(=O)(CCCCl)Cc1ccc(F)cc1
InChIInChI=1S/C10H12ClFO2S/c11-6-1-7-15(13,14)8-9-2-4-10(12)5-3-9/h2-5H,1,6-8H2
InChIKeyWIWRDLPJYBHDAV-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.37
Rot. Bonds5

About 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene

1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene (PubChem CID 54433106) has the molecular formula C10H12ClFO2S and a molecular weight of 250.72 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene
PubChem CID54433106
Molecular FormulaC10H12ClFO2S
Molecular Weight250.72 g/mol
Exact Mass250.02
IUPAC Name1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene
SMILESO=S(=O)(CCCCl)Cc1ccc(F)cc1
InChIInChI=1S/C10H12ClFO2S/c11-6-1-7-15(13,14)8-9-2-4-10(12)5-3-9/h2-5H,1,6-8H2
InChIKeyWIWRDLPJYBHDAV-UHFFFAOYSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene?
The IUPAC name of 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene (CID 54433106) is 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene.
What is the SMILES notation for 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene?
The canonical SMILES for 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene is O=S(=O)(CCCCl)Cc1ccc(F)cc1.
What is the InChIKey of 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene?
The InChIKey is WIWRDLPJYBHDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO2S/c11-6-1-7-15(13,14)8-9-2-4-10(12)5-3-9/h2-5H,1,6-8H2.
What are the key properties of 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene?
1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene has a molecular weight of 250.72 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonylmethyl)-4-fluorobenzene is sourced from PubChem (CID 54433106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).