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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Related Compounds

(2E,6E,10E,14E)-8-(benzenesulfonyl)-2,6,10,14-tetramethyl-16-(oxan-2-yloxy)hexadeca-2,6,10,14-tetraen-1-ol
CID 23583724
2-(benzenesulfonyl)-1-[(2S)-2-(oxan-2-yloxymethyl)pyrrolidin-1-yl]ethanone
CID 11748930
2-[(Z)-6-chloro-4-methylhex-4-enoxy]oxane
CID 102410963
tert-butyl N-[(2R)-1-(benzenesulfonyl)-3-[(2S)-oxan-2-yl]oxypropan-2-yl]carbamate
CID 7157076
2-[3-(3-bromophenyl)sulfonylpropoxy]oxane
CID 68669301
[(E)-3-methyldodec-2-enyl]sulfonylbenzene
CID 10990909
[(2E,6E)-2,6-dimethyl-8-(oxan-2-yloxy)octa-2,6-dienyl] 4-methylbenzenesulfonate
CID 11246822
phenyl 4-(oxan-2-yloxy)butanoate
CID 86032233
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[(2E,6E)-9-(benzenesulfonyl)-3,7-dimethyl-9-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]nona-2,6-dienoxy]oxane
CID 25180395
3-methyl-4-(oxan-2-yloxy)but-2-en-1-ol
CID 71330033
8-(oxan-2-yloxy)octyl benzoate
CID 11551737

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).