[5-(benzenesulfonyl)-5,5-difluoropentyl]benzene

C17H18F2O2S — CID 11529906

IUPAC[5-(benzenesulfonyl)-5,5-difluoropentyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCCc1ccccc1
InChIInChI=1S/C17H18F2O2S/c18-17(19,22(20,21)16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2
InChIKeyLXGDECBBCIYQFU-UHFFFAOYSA-N
MW324.39 g/mol
LogP4.47
Rot. Bonds7

About [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene

[5-(benzenesulfonyl)-5,5-difluoropentyl]benzene (PubChem CID 11529906) has the molecular formula C17H18F2O2S and a molecular weight of 324.39 g/mol. Its IUPAC name is [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene.

Molecular Properties

Compound Name[5-(benzenesulfonyl)-5,5-difluoropentyl]benzene
PubChem CID11529906
Molecular FormulaC17H18F2O2S
Molecular Weight324.39 g/mol
Exact Mass324.10
IUPAC Name[5-(benzenesulfonyl)-5,5-difluoropentyl]benzene
SMILESO=S(=O)(c1ccccc1)C(F)(F)CCCCc1ccccc1
InChIInChI=1S/C17H18F2O2S/c18-17(19,22(20,21)16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2
InChIKeyLXGDECBBCIYQFU-UHFFFAOYSA-N
XLogP4.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene?
The IUPAC name of [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene (CID 11529906) is [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene.
What is the SMILES notation for [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene?
The canonical SMILES for [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene is O=S(=O)(c1ccccc1)C(F)(F)CCCCc1ccccc1.
What is the InChIKey of [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene?
The InChIKey is LXGDECBBCIYQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2O2S/c18-17(19,22(20,21)16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2.
What are the key properties of [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene?
[5-(benzenesulfonyl)-5,5-difluoropentyl]benzene has a molecular weight of 324.39 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzenesulfonyl)-5,5-difluoropentyl]benzene is sourced from PubChem (CID 11529906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).