4-ethenoxybutyl 4-ethenylbenzenesulfonate

C14H18O4S — CID 20697219

IUPAC4-ethenoxybutyl 4-ethenylbenzenesulfonate
SMILESC=COCCCCOS(=O)(=O)c1ccc(C=C)cc1
InChIInChI=1S/C14H18O4S/c1-3-13-7-9-14(10-8-13)19(15,16)18-12-6-5-11-17-4-2/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyFSWOLNHDJZFHGT-UHFFFAOYSA-N
MW282.36 g/mol
LogP2.98
Rot. Bonds9

About 4-ethenoxybutyl 4-ethenylbenzenesulfonate

4-ethenoxybutyl 4-ethenylbenzenesulfonate (PubChem CID 20697219) has the molecular formula C14H18O4S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-ethenoxybutyl 4-ethenylbenzenesulfonate.

Molecular Properties

Compound Name4-ethenoxybutyl 4-ethenylbenzenesulfonate
PubChem CID20697219
Molecular FormulaC14H18O4S
Molecular Weight282.36 g/mol
Exact Mass282.09
IUPAC Name4-ethenoxybutyl 4-ethenylbenzenesulfonate
SMILESC=COCCCCOS(=O)(=O)c1ccc(C=C)cc1
InChIInChI=1S/C14H18O4S/c1-3-13-7-9-14(10-8-13)19(15,16)18-12-6-5-11-17-4-2/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyFSWOLNHDJZFHGT-UHFFFAOYSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-ethenoxyhexyl 4-methylbenzenesulfonate
CID 87605093
4-[6-(4-ethenylphenoxy)hexoxy]benzenesulfonate
CID 140670040
1-ethenoxypentane;1-ethenyl-4-ethylbenzene
CID 54369446
ethenylsulfonyl 4-ethenylbenzenesulfonate
CID 57074743
(4-methoxyphenyl)methyl 4-ethenylbenzenesulfonate
CID 86126985
1-(2-ethenoxyethyl)-4-ethenylbenzene
CID 23031073
1-(4-ethenylphenyl)-3-(4-methylphenyl)sulfonyloxypropane-1-sulfinate
CID 57003197
(3-ethyloxetan-3-yl)methyl 4-ethenylbenzenesulfonate
CID 71429055
hexyl 4-(2-methylbut-3-en-2-yloxy)benzenesulfonate
CID 139638858
sodium;dodecyl benzenesulfonate;prop-1-ene
CID 174523666
16-oxohexadecyl 4-methylbenzenesulfonate
CID 21471213
[4-(4-ethenylphenyl)sulfonyloxy-1,1-dioxothiolan-3-yl] 4-ethenylbenzenesulfonate
CID 18801594

Frequently Asked Questions

What is the IUPAC name of 4-ethenoxybutyl 4-ethenylbenzenesulfonate?
The IUPAC name of 4-ethenoxybutyl 4-ethenylbenzenesulfonate (CID 20697219) is 4-ethenoxybutyl 4-ethenylbenzenesulfonate.
What is the SMILES notation for 4-ethenoxybutyl 4-ethenylbenzenesulfonate?
The canonical SMILES for 4-ethenoxybutyl 4-ethenylbenzenesulfonate is C=COCCCCOS(=O)(=O)c1ccc(C=C)cc1.
What is the InChIKey of 4-ethenoxybutyl 4-ethenylbenzenesulfonate?
The InChIKey is FSWOLNHDJZFHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4S/c1-3-13-7-9-14(10-8-13)19(15,16)18-12-6-5-11-17-4-2/h3-4,7-10H,1-2,5-6,11-12H2.
What are the key properties of 4-ethenoxybutyl 4-ethenylbenzenesulfonate?
4-ethenoxybutyl 4-ethenylbenzenesulfonate has a molecular weight of 282.36 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenoxybutyl 4-ethenylbenzenesulfonate is sourced from PubChem (CID 20697219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).