ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate

C12H16O5S — CID 162339894

IUPACethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H16O5S/c1-4-17-18(13,14)8-7-10-5-6-11(15-2)12(9-10)16-3/h5-9H,4H2,1-3H3/b8-7+
InChIKeyZKOPEJSBVIORNX-BQYQJAHWSA-N
MW272.32 g/mol
LogP2.04
Rot. Bonds6

About ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate

ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate (PubChem CID 162339894) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate.

Molecular Properties

Compound Nameethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate
PubChem CID162339894
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Nameethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H16O5S/c1-4-17-18(13,14)8-7-10-5-6-11(15-2)12(9-10)16-3/h5-9H,4H2,1-3H3/b8-7+
InChIKeyZKOPEJSBVIORNX-BQYQJAHWSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

CID 89136185
CID 89136185
(E)-2-(3,4-dimethoxyphenyl)-N-phenylethenesulfonamide
CID 1487582
4-(3,4-dimethoxyphenyl)but-3-enyl hydrogen sulfate
CID 162818086
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(E)-2-(3,4-dimethoxyphenyl)-N-(2-formylphenyl)ethenesulfonamide
CID 88998699
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(Z)-4-(3-amino-4-methoxyphenyl)-1-[2-(3-amino-4-methoxyphenyl)ethenylsulfonyl]but-3-en-2-one
CID 173037235
4-[(E)-2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]sulfanylethenyl]-1,2-dimethoxybenzene
CID 101201572
ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
CID 54708161
ethyl 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]benzoate
CID 21190809

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate?
The IUPAC name of ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate (CID 162339894) is ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate.
What is the SMILES notation for ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate?
The canonical SMILES for ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate is CCOS(=O)(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate?
The InChIKey is ZKOPEJSBVIORNX-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16O5S/c1-4-17-18(13,14)8-7-10-5-6-11(15-2)12(9-10)16-3/h5-9H,4H2,1-3H3/b8-7+.
What are the key properties of ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate?
ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate has a molecular weight of 272.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(3,4-dimethoxyphenyl)ethenesulfonate is sourced from PubChem (CID 162339894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).