1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene

C9H8ClF3O2S — CID 69036753

IUPAC1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene
SMILESO=S(=O)(CCCCl)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H8ClF3O2S/c10-4-1-5-16(14,15)7-3-2-6(11)8(12)9(7)13/h2-3H,1,4-5H2
InChIKeyJHUSBMLXCHHOGV-UHFFFAOYSA-N
MW272.68 g/mol
LogP2.51
Rot. Bonds4

About 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene

1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene (PubChem CID 69036753) has the molecular formula C9H8ClF3O2S and a molecular weight of 272.68 g/mol. Its IUPAC name is 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene
PubChem CID69036753
Molecular FormulaC9H8ClF3O2S
Molecular Weight272.68 g/mol
Exact Mass271.99
IUPAC Name1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene
SMILESO=S(=O)(CCCCl)c1ccc(F)c(F)c1F
InChIInChI=1S/C9H8ClF3O2S/c10-4-1-5-16(14,15)7-3-2-6(11)8(12)9(7)13/h2-3H,1,4-5H2
InChIKeyJHUSBMLXCHHOGV-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene?
The IUPAC name of 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene (CID 69036753) is 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene?
The canonical SMILES for 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene is O=S(=O)(CCCCl)c1ccc(F)c(F)c1F.
What is the InChIKey of 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene?
The InChIKey is JHUSBMLXCHHOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3O2S/c10-4-1-5-16(14,15)7-3-2-6(11)8(12)9(7)13/h2-3H,1,4-5H2.
What are the key properties of 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene?
1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene has a molecular weight of 272.68 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylsulfonyl)-2,3,4-trifluorobenzene is sourced from PubChem (CID 69036753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).