2-[4-(benzenesulfonyl)butoxy]oxane

C15H22O4S — CID 15153910

IUPAC2-[4-(benzenesulfonyl)butoxy]oxane
SMILESO=S(=O)(CCCCOC1CCCCO1)c1ccccc1
InChIInChI=1S/C15H22O4S/c16-20(17,14-8-2-1-3-9-14)13-7-6-12-19-15-10-4-5-11-18-15/h1-3,8-9,15H,4-7,10-13H2
InChIKeyYFBJJNQTYJJJJG-UHFFFAOYSA-N
MW298.40 g/mol
LogP2.78
Rot. Bonds7

About 2-[4-(benzenesulfonyl)butoxy]oxane

2-[4-(benzenesulfonyl)butoxy]oxane (PubChem CID 15153910) has the molecular formula C15H22O4S and a molecular weight of 298.40 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)butoxy]oxane.

Molecular Properties

Compound Name2-[4-(benzenesulfonyl)butoxy]oxane
PubChem CID15153910
Molecular FormulaC15H22O4S
Molecular Weight298.40 g/mol
Exact Mass298.12
IUPAC Name2-[4-(benzenesulfonyl)butoxy]oxane
SMILESO=S(=O)(CCCCOC1CCCCO1)c1ccccc1
InChIInChI=1S/C15H22O4S/c16-20(17,14-8-2-1-3-9-14)13-7-6-12-19-15-10-4-5-11-18-15/h1-3,8-9,15H,4-7,10-13H2
InChIKeyYFBJJNQTYJJJJG-UHFFFAOYSA-N
XLogP2.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[4-(benzenesulfonyl)butoxy]oxane?
The IUPAC name of 2-[4-(benzenesulfonyl)butoxy]oxane (CID 15153910) is 2-[4-(benzenesulfonyl)butoxy]oxane.
What is the SMILES notation for 2-[4-(benzenesulfonyl)butoxy]oxane?
The canonical SMILES for 2-[4-(benzenesulfonyl)butoxy]oxane is O=S(=O)(CCCCOC1CCCCO1)c1ccccc1.
What is the InChIKey of 2-[4-(benzenesulfonyl)butoxy]oxane?
The InChIKey is YFBJJNQTYJJJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4S/c16-20(17,14-8-2-1-3-9-14)13-7-6-12-19-15-10-4-5-11-18-15/h1-3,8-9,15H,4-7,10-13H2.
What are the key properties of 2-[4-(benzenesulfonyl)butoxy]oxane?
2-[4-(benzenesulfonyl)butoxy]oxane has a molecular weight of 298.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzenesulfonyl)butoxy]oxane is sourced from PubChem (CID 15153910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).