(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid

C8H8O5S — CID 124671031

IUPAC(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C8H8O5S/c1-14(11,12)8-5-3-6(13-8)2-4-7(9)10/h2-5H,1H3,(H,9,10)/b4-2+
InChIKeyVZKCPSHBCHKHFF-DUXPYHPUSA-N
MW216.21 g/mol
LogP0.78
Rot. Bonds3

About (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid

(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid (PubChem CID 124671031) has the molecular formula C8H8O5S and a molecular weight of 216.21 g/mol. Its IUPAC name is (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid
PubChem CID124671031
Molecular FormulaC8H8O5S
Molecular Weight216.21 g/mol
Exact Mass216.01
IUPAC Name(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid
SMILESCS(=O)(=O)c1ccc(/C=C/C(=O)O)o1
InChIInChI=1S/C8H8O5S/c1-14(11,12)8-5-3-6(13-8)2-4-7(9)10/h2-5H,1H3,(H,9,10)/b4-2+
InChIKeyVZKCPSHBCHKHFF-DUXPYHPUSA-N
XLogP0.78
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid (CID 124671031) is (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid is CS(=O)(=O)c1ccc(/C=C/C(=O)O)o1.
What is the InChIKey of (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid?
The InChIKey is VZKCPSHBCHKHFF-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H8O5S/c1-14(11,12)8-5-3-6(13-8)2-4-7(9)10/h2-5H,1H3,(H,9,10)/b4-2+.
What are the key properties of (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid?
(E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid has a molecular weight of 216.21 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylsulfonylfuran-2-yl)prop-2-enoic acid is sourced from PubChem (CID 124671031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).