ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate

C14H14O4S — CID 91217290

IUPACethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)C=Cc1ccc(-c2ccco2)cc1
InChIInChI=1S/C14H14O4S/c1-2-18-19(15,16)11-9-12-5-7-13(8-6-12)14-4-3-10-17-14/h3-11H,2H2,1H3
InChIKeyNLQNYFGWEICVPK-UHFFFAOYSA-N
MW278.33 g/mol
LogP3.28
Rot. Bonds5

About ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate

ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate (PubChem CID 91217290) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate.

Molecular Properties

Compound Nameethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate
PubChem CID91217290
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Nameethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate
SMILESCCOS(=O)(=O)C=Cc1ccc(-c2ccco2)cc1
InChIInChI=1S/C14H14O4S/c1-2-18-19(15,16)11-9-12-5-7-13(8-6-12)14-4-3-10-17-14/h3-11H,2H2,1H3
InChIKeyNLQNYFGWEICVPK-UHFFFAOYSA-N
XLogP3.28
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate?
The IUPAC name of ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate (CID 91217290) is ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate.
What is the SMILES notation for ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate?
The canonical SMILES for ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate is CCOS(=O)(=O)C=Cc1ccc(-c2ccco2)cc1.
What is the InChIKey of ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate?
The InChIKey is NLQNYFGWEICVPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-2-18-19(15,16)11-9-12-5-7-13(8-6-12)14-4-3-10-17-14/h3-11H,2H2,1H3.
What are the key properties of ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate?
ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate has a molecular weight of 278.33 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(furan-2-yl)phenyl]ethenesulfonate is sourced from PubChem (CID 91217290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).