[4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene

C16H16F2O3S — CID 11198172

IUPAC[4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCOc1ccccc1
InChIInChI=1S/C16H16F2O3S/c17-16(18,22(19,20)15-10-5-2-6-11-15)12-7-13-21-14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2
InChIKeyGFGXWWMMRIOQDX-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.91
Rot. Bonds7

About [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene

[4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene (PubChem CID 11198172) has the molecular formula C16H16F2O3S and a molecular weight of 326.36 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene
PubChem CID11198172
Molecular FormulaC16H16F2O3S
Molecular Weight326.36 g/mol
Exact Mass326.08
IUPAC Name[4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCOc1ccccc1
InChIInChI=1S/C16H16F2O3S/c17-16(18,22(19,20)15-10-5-2-6-11-15)12-7-13-21-14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2
InChIKeyGFGXWWMMRIOQDX-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene?
The IUPAC name of [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene (CID 11198172) is [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene.
What is the SMILES notation for [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene?
The canonical SMILES for [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene is O=S(=O)(c1ccccc1)C(F)(F)CCCOc1ccccc1.
What is the InChIKey of [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene?
The InChIKey is GFGXWWMMRIOQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2O3S/c17-16(18,22(19,20)15-10-5-2-6-11-15)12-7-13-21-14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2.
What are the key properties of [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene?
[4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene has a molecular weight of 326.36 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-4,4-difluorobutoxy]benzene is sourced from PubChem (CID 11198172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).