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

C9H9ClF2O2S — CID 43345129

IUPAC4-(3-chloropropylsulfonyl)-1,2-difluorobenzene
SMILESO=S(=O)(CCCCl)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9ClF2O2S/c10-4-1-5-15(13,14)7-2-3-8(11)9(12)6-7/h2-3,6H,1,4-5H2
InChIKeyWVBFDHJDRXLPTE-UHFFFAOYSA-N
MW254.68 g/mol
LogP2.37
Rot. Bonds4

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

4-(3-chloropropylsulfonyl)-1,2-difluorobenzene (PubChem CID 43345129) has the molecular formula C9H9ClF2O2S and a molecular weight of 254.68 g/mol. Its IUPAC name is 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene.

Molecular Properties

Compound Name4-(3-chloropropylsulfonyl)-1,2-difluorobenzene
PubChem CID43345129
Molecular FormulaC9H9ClF2O2S
Molecular Weight254.68 g/mol
Exact Mass254.00
IUPAC Name4-(3-chloropropylsulfonyl)-1,2-difluorobenzene
SMILESO=S(=O)(CCCCl)c1ccc(F)c(F)c1
InChIInChI=1S/C9H9ClF2O2S/c10-4-1-5-15(13,14)7-2-3-8(11)9(12)6-7/h2-3,6H,1,4-5H2
InChIKeyWVBFDHJDRXLPTE-UHFFFAOYSA-N
XLogP2.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
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 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene?
The IUPAC name of 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene (CID 43345129) is 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene.
What is the SMILES notation for 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene?
The canonical SMILES for 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene is O=S(=O)(CCCCl)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene?
The InChIKey is WVBFDHJDRXLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF2O2S/c10-4-1-5-15(13,14)7-2-3-8(11)9(12)6-7/h2-3,6H,1,4-5H2.
What are the key properties of 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene?
4-(3-chloropropylsulfonyl)-1,2-difluorobenzene has a molecular weight of 254.68 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropylsulfonyl)-1,2-difluorobenzene is sourced from PubChem (CID 43345129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).