(3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate

C14H9ClF2O3S — CID 26943976

IUPAC(3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
SMILESO=S(=O)(/C=C/c1ccc(Cl)cc1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C14H9ClF2O3S/c15-11-3-1-10(2-4-11)7-8-21(18,19)20-12-5-6-13(16)14(17)9-12/h1-9H/b8-7+
InChIKeyGUGCMZDSUIISGX-BQYQJAHWSA-N
MW330.74 g/mol
LogP4.00
Rot. Bonds4

About (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate

(3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate (PubChem CID 26943976) has the molecular formula C14H9ClF2O3S and a molecular weight of 330.74 g/mol. Its IUPAC name is (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate.

Molecular Properties

Compound Name(3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
PubChem CID26943976
Molecular FormulaC14H9ClF2O3S
Molecular Weight330.74 g/mol
Exact Mass329.99
IUPAC Name(3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate
SMILESO=S(=O)(/C=C/c1ccc(Cl)cc1)Oc1ccc(F)c(F)c1
InChIInChI=1S/C14H9ClF2O3S/c15-11-3-1-10(2-4-11)7-8-21(18,19)20-12-5-6-13(16)14(17)9-12/h1-9H/b8-7+
InChIKeyGUGCMZDSUIISGX-BQYQJAHWSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.74
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
The IUPAC name of (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate (CID 26943976) is (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate.
What is the SMILES notation for (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
The canonical SMILES for (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate is O=S(=O)(/C=C/c1ccc(Cl)cc1)Oc1ccc(F)c(F)c1.
What is the InChIKey of (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
The InChIKey is GUGCMZDSUIISGX-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H9ClF2O3S/c15-11-3-1-10(2-4-11)7-8-21(18,19)20-12-5-6-13(16)14(17)9-12/h1-9H/b8-7+.
What are the key properties of (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate?
(3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate has a molecular weight of 330.74 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) (E)-2-(4-chlorophenyl)ethenesulfonate is sourced from PubChem (CID 26943976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).