(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid

C7H10O6S — CID 106435748

IUPAC(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid
SMILESCCOC(=O)CS(=O)(=O)/C=C/C(=O)O
InChIInChI=1S/C7H10O6S/c1-2-13-7(10)5-14(11,12)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3+
InChIKeyAXSUTNMQPDQSMD-ONEGZZNKSA-N
MW222.22 g/mol
LogP-0.44
Rot. Bonds5

About (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid

(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid (PubChem CID 106435748) has the molecular formula C7H10O6S and a molecular weight of 222.22 g/mol. Its IUPAC name is (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid
PubChem CID106435748
Molecular FormulaC7H10O6S
Molecular Weight222.22 g/mol
Exact Mass222.02
IUPAC Name(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid
SMILESCCOC(=O)CS(=O)(=O)/C=C/C(=O)O
InChIInChI=1S/C7H10O6S/c1-2-13-7(10)5-14(11,12)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3+
InChIKeyAXSUTNMQPDQSMD-ONEGZZNKSA-N
XLogP-0.44
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Acrylic acid, 3-(ethylsulfonyl)-, ethyl ester
CID 6435230
ethyl (E)-3-methylsulfonylprop-2-enoate
CID 89254910
2-(Methylsulfonyl)ethyl acrylate
CID 18426508
1-(Acryloyloxy)propane-2-sulfonic acid
CID 18435364
3-Methylsulfonylpropyl prop-2-enoate
CID 18546544
1-Prop-2-enoyloxyethanesulfonic acid
CID 19966592
1-Prop-2-enoyloxypropane-1-sulfonic acid
CID 20468468
2-Ethylsulfonylprop-2-enoic acid
CID 22618511
3-Methoxysulfonylpropyl prop-2-enoate
CID 23554052
3-Ethylsulfonylprop-2-enoic acid
CID 57255493
2-Methoxysulfonylethyl prop-2-enoate
CID 59157397
Ethanesulfonic acid;prop-2-enoic acid
CID 87071901

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid (CID 106435748) is (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid is CCOC(=O)CS(=O)(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid?
The InChIKey is AXSUTNMQPDQSMD-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H10O6S/c1-2-13-7(10)5-14(11,12)4-3-6(8)9/h3-4H,2,5H2,1H3,(H,8,9)/b4-3+.
What are the key properties of (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid?
(E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid has a molecular weight of 222.22 g/mol, XLogP of -0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethoxy-2-oxoethyl)sulfonylprop-2-enoic acid is sourced from PubChem (CID 106435748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).