1-(1-ethenoxyethoxy)ethyl benzenesulfonate

C12H16O5S — CID 140539990

IUPAC1-(1-ethenoxyethoxy)ethyl benzenesulfonate
SMILESC=COC(C)OC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-4-15-10(2)16-11(3)17-18(13,14)12-8-6-5-7-9-12/h4-11H,1H2,2-3H3
InChIKeyGCLUQYNFOIAQTA-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.26
Rot. Bonds7

About 1-(1-ethenoxyethoxy)ethyl benzenesulfonate

1-(1-ethenoxyethoxy)ethyl benzenesulfonate (PubChem CID 140539990) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-(1-ethenoxyethoxy)ethyl benzenesulfonate.

Molecular Properties

Compound Name1-(1-ethenoxyethoxy)ethyl benzenesulfonate
PubChem CID140539990
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name1-(1-ethenoxyethoxy)ethyl benzenesulfonate
SMILESC=COC(C)OC(C)OS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H16O5S/c1-4-15-10(2)16-11(3)17-18(13,14)12-8-6-5-7-9-12/h4-11H,1H2,2-3H3
InChIKeyGCLUQYNFOIAQTA-UHFFFAOYSA-N
XLogP2.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(benzenesulfonyloxy)-4-methylpentan-2-yl] benzenesulfonate
CID 89440454
ethenoxyethene;ethenyl benzenesulfonate
CID 175360719
[(2R)-4-methylpent-4-en-2-yl] benzenesulfonate
CID 175398336
CID 88835909
CID 88835909
4-(benzenesulfonyloxy)hexan-3-yl benzenesulfonate
CID 89440686
7-(benzenesulfonyloxy)octan-2-yl benzenesulfonate
CID 89440776
pentan-2-yl benzenesulfonate
CID 89440209
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
(1-cyano-2-methylpropyl) benzenesulfonate
CID 121218806
5-iodohexan-2-yl benzenesulfonate
CID 11057676
[(3R)-3-methylhex-5-enyl]sulfonylbenzene
CID 141118186
cerium;prop-2-enyl benzenesulfonate
CID 174496226

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenoxyethoxy)ethyl benzenesulfonate?
The IUPAC name of 1-(1-ethenoxyethoxy)ethyl benzenesulfonate (CID 140539990) is 1-(1-ethenoxyethoxy)ethyl benzenesulfonate.
What is the SMILES notation for 1-(1-ethenoxyethoxy)ethyl benzenesulfonate?
The canonical SMILES for 1-(1-ethenoxyethoxy)ethyl benzenesulfonate is C=COC(C)OC(C)OS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(1-ethenoxyethoxy)ethyl benzenesulfonate?
The InChIKey is GCLUQYNFOIAQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-15-10(2)16-11(3)17-18(13,14)12-8-6-5-7-9-12/h4-11H,1H2,2-3H3.
What are the key properties of 1-(1-ethenoxyethoxy)ethyl benzenesulfonate?
1-(1-ethenoxyethoxy)ethyl benzenesulfonate has a molecular weight of 272.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenoxyethoxy)ethyl benzenesulfonate is sourced from PubChem (CID 140539990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).