ethenyl acetate;2-hydroxyethanesulfonic acid

C6H12O6S — CID 155352136

IUPACethenyl acetate;2-hydroxyethanesulfonic acid
SMILESC=COC(C)=O.O=S(=O)(O)CCO
InChIInChI=1S/C4H6O2.C2H6O4S/c1-3-6-4(2)5;3-1-2-7(4,5)6/h3H,1H2,2H3;3H,1-2H2,(H,4,5,6)
InChIKeyAERCBXMUOOEILW-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.44
Rot. Bonds3

About ethenyl acetate;2-hydroxyethanesulfonic acid

ethenyl acetate;2-hydroxyethanesulfonic acid (PubChem CID 155352136) has the molecular formula C6H12O6S and a molecular weight of 212.22 g/mol. Its IUPAC name is ethenyl acetate;2-hydroxyethanesulfonic acid.

Molecular Properties

Compound Nameethenyl acetate;2-hydroxyethanesulfonic acid
PubChem CID155352136
Molecular FormulaC6H12O6S
Molecular Weight212.22 g/mol
Exact Mass212.04
IUPAC Nameethenyl acetate;2-hydroxyethanesulfonic acid
SMILESC=COC(C)=O.O=S(=O)(O)CCO
InChIInChI=1S/C4H6O2.C2H6O4S/c1-3-6-4(2)5;3-1-2-7(4,5)6/h3H,1H2,2H3;3H,1-2H2,(H,4,5,6)
InChIKeyAERCBXMUOOEILW-UHFFFAOYSA-N
XLogP-0.44
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl acetate;2-hydroxyethanesulfonic acid?
The IUPAC name of ethenyl acetate;2-hydroxyethanesulfonic acid (CID 155352136) is ethenyl acetate;2-hydroxyethanesulfonic acid.
What is the SMILES notation for ethenyl acetate;2-hydroxyethanesulfonic acid?
The canonical SMILES for ethenyl acetate;2-hydroxyethanesulfonic acid is C=COC(C)=O.O=S(=O)(O)CCO.
What is the InChIKey of ethenyl acetate;2-hydroxyethanesulfonic acid?
The InChIKey is AERCBXMUOOEILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C2H6O4S/c1-3-6-4(2)5;3-1-2-7(4,5)6/h3H,1H2,2H3;3H,1-2H2,(H,4,5,6).
What are the key properties of ethenyl acetate;2-hydroxyethanesulfonic acid?
ethenyl acetate;2-hydroxyethanesulfonic acid has a molecular weight of 212.22 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl acetate;2-hydroxyethanesulfonic acid is sourced from PubChem (CID 155352136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).