2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane

C17H24O4S — CID 11823524

IUPAC2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CCOC1CCCCO1
InChIInChI=1S/C17H24O4S/c1-15(10-13-21-17-9-5-6-12-20-17)11-14-22(18,19)16-7-3-2-4-8-16/h2-4,7-8,11,17H,5-6,9-10,12-14H2,1H3/b15-11+
InChIKeyZKZGSNYEMATHFL-RVDMUPIBSA-N
MW324.44 g/mol
LogP3.34
Rot. Bonds7

About 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane

2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane (PubChem CID 11823524) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
PubChem CID11823524
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane
SMILESC/C(=C\CS(=O)(=O)c1ccccc1)CCOC1CCCCO1
InChIInChI=1S/C17H24O4S/c1-15(10-13-21-17-9-5-6-12-20-17)11-14-22(18,19)16-7-3-2-4-8-16/h2-4,7-8,11,17H,5-6,9-10,12-14H2,1H3/b15-11+
InChIKeyZKZGSNYEMATHFL-RVDMUPIBSA-N
XLogP3.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane?
The IUPAC name of 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane (CID 11823524) is 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane.
What is the SMILES notation for 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane?
The canonical SMILES for 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane is C/C(=C\CS(=O)(=O)c1ccccc1)CCOC1CCCCO1.
What is the InChIKey of 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane?
The InChIKey is ZKZGSNYEMATHFL-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H24O4S/c1-15(10-13-21-17-9-5-6-12-20-17)11-14-22(18,19)16-7-3-2-4-8-16/h2-4,7-8,11,17H,5-6,9-10,12-14H2,1H3/b15-11+.
What are the key properties of 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane?
2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane has a molecular weight of 324.44 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-(benzenesulfonyl)-3-methylpent-3-enoxy]oxane is sourced from PubChem (CID 11823524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).