1-(5-chloropentylsulfonyl)-2,4-difluorobenzene

C11H13ClF2O2S — CID 43168517

IUPAC1-(5-chloropentylsulfonyl)-2,4-difluorobenzene
SMILESO=S(=O)(CCCCCCl)c1ccc(F)cc1F
InChIInChI=1S/C11H13ClF2O2S/c12-6-2-1-3-7-17(15,16)11-5-4-9(13)8-10(11)14/h4-5,8H,1-3,6-7H2
InChIKeyBAQMMHDSUAWBDG-UHFFFAOYSA-N
MW282.74 g/mol
LogP3.15
Rot. Bonds6

About 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene

1-(5-chloropentylsulfonyl)-2,4-difluorobenzene (PubChem CID 43168517) has the molecular formula C11H13ClF2O2S and a molecular weight of 282.74 g/mol. Its IUPAC name is 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(5-chloropentylsulfonyl)-2,4-difluorobenzene
PubChem CID43168517
Molecular FormulaC11H13ClF2O2S
Molecular Weight282.74 g/mol
Exact Mass282.03
IUPAC Name1-(5-chloropentylsulfonyl)-2,4-difluorobenzene
SMILESO=S(=O)(CCCCCCl)c1ccc(F)cc1F
InChIInChI=1S/C11H13ClF2O2S/c12-6-2-1-3-7-17(15,16)11-5-4-9(13)8-10(11)14/h4-5,8H,1-3,6-7H2
InChIKeyBAQMMHDSUAWBDG-UHFFFAOYSA-N
XLogP3.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.74
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene?
The IUPAC name of 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene (CID 43168517) is 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene is O=S(=O)(CCCCCCl)c1ccc(F)cc1F.
What is the InChIKey of 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene?
The InChIKey is BAQMMHDSUAWBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF2O2S/c12-6-2-1-3-7-17(15,16)11-5-4-9(13)8-10(11)14/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene?
1-(5-chloropentylsulfonyl)-2,4-difluorobenzene has a molecular weight of 282.74 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloropentylsulfonyl)-2,4-difluorobenzene is sourced from PubChem (CID 43168517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).