ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate

C13H20O6S — CID 88606889

IUPACethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate
SMILESC=CCc1ccccc1OOS(=O)(=O)O.CCOCC
InChIInChI=1S/C9H10O5S.C4H10O/c1-2-5-8-6-3-4-7-9(8)13-14-15(10,11)12;1-3-5-4-2/h2-4,6-7H,1,5H2,(H,10,11,12);3-4H2,1-2H3
InChIKeyOQTQHEMQSPFXHV-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.57
Rot. Bonds7

About ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate

ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate (PubChem CID 88606889) has the molecular formula C13H20O6S and a molecular weight of 304.36 g/mol. Its IUPAC name is ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate.

Molecular Properties

Compound Nameethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate
PubChem CID88606889
Molecular FormulaC13H20O6S
Molecular Weight304.36 g/mol
Exact Mass304.10
IUPAC Nameethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate
SMILESC=CCc1ccccc1OOS(=O)(=O)O.CCOCC
InChIInChI=1S/C9H10O5S.C4H10O/c1-2-5-8-6-3-4-7-9(8)13-14-15(10,11)12;1-3-5-4-2/h2-4,6-7H,1,5H2,(H,10,11,12);3-4H2,1-2H3
InChIKeyOQTQHEMQSPFXHV-UHFFFAOYSA-N
XLogP2.57
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethoxyethane;1-prop-2-enyl-2-(2-prop-2-enylphenoxy)benzene
CID 154957356
ethoxyethane;phenoxy hydrogen sulfate
CID 118022944
sodium;ethoxyethane;hydride;2-prop-2-enylphenol
CID 173000215
1-prop-2-enyl-2-propylperoxybenzene
CID 87336505
(2-prop-2-enylphenyl) acetate;dihydrobromide
CID 70043796
1-[methyl-(2-prop-2-enylphenoxy)phosphoryl]oxy-2-prop-2-enylbenzene
CID 87155986
1-(2-prop-2-enylphenoxy)propan-1-ol
CID 70371312
ethene;ethoxyethane;phenol;prop-2-enyl hydrogen sulfate
CID 173424434
bis(2-prop-2-enylphenyl) hydrogen phosphate
CID 68656699
decakis(prop-1-ene);2-prop-2-enylbenzenesulfonic acid
CID 175179213
2-[(2-prop-2-enylphenoxy)methyl]prop-2-en-1-amine
CID 103074650
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate?
The IUPAC name of ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate (CID 88606889) is ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate.
What is the SMILES notation for ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate?
The canonical SMILES for ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate is C=CCc1ccccc1OOS(=O)(=O)O.CCOCC.
What is the InChIKey of ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate?
The InChIKey is OQTQHEMQSPFXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S.C4H10O/c1-2-5-8-6-3-4-7-9(8)13-14-15(10,11)12;1-3-5-4-2/h2-4,6-7H,1,5H2,(H,10,11,12);3-4H2,1-2H3.
What are the key properties of ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate?
ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate has a molecular weight of 304.36 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;(2-prop-2-enylphenoxy) hydrogen sulfate is sourced from PubChem (CID 88606889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).