phenyl (E)-2-(4-fluorophenyl)ethenesulfonate

C14H11FO3S — CID 87461521

IUPACphenyl (E)-2-(4-fluorophenyl)ethenesulfonate
SMILESO=S(=O)(/C=C/c1ccc(F)cc1)Oc1ccccc1
InChIInChI=1S/C14H11FO3S/c15-13-8-6-12(7-9-13)10-11-19(16,17)18-14-4-2-1-3-5-14/h1-11H/b11-10+
InChIKeyNWGCIMQUURQZNL-ZHACJKMWSA-N
MW278.30 g/mol
LogP3.21
Rot. Bonds4

About phenyl (E)-2-(4-fluorophenyl)ethenesulfonate

phenyl (E)-2-(4-fluorophenyl)ethenesulfonate (PubChem CID 87461521) has the molecular formula C14H11FO3S and a molecular weight of 278.30 g/mol. Its IUPAC name is phenyl (E)-2-(4-fluorophenyl)ethenesulfonate.

Molecular Properties

Compound Namephenyl (E)-2-(4-fluorophenyl)ethenesulfonate
PubChem CID87461521
Molecular FormulaC14H11FO3S
Molecular Weight278.30 g/mol
Exact Mass278.04
IUPAC Namephenyl (E)-2-(4-fluorophenyl)ethenesulfonate
SMILESO=S(=O)(/C=C/c1ccc(F)cc1)Oc1ccccc1
InChIInChI=1S/C14H11FO3S/c15-13-8-6-12(7-9-13)10-11-19(16,17)18-14-4-2-1-3-5-14/h1-11H/b11-10+
InChIKeyNWGCIMQUURQZNL-ZHACJKMWSA-N
XLogP3.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 phenyl (E)-2-(4-fluorophenyl)ethenesulfonate?
The IUPAC name of phenyl (E)-2-(4-fluorophenyl)ethenesulfonate (CID 87461521) is phenyl (E)-2-(4-fluorophenyl)ethenesulfonate.
What is the SMILES notation for phenyl (E)-2-(4-fluorophenyl)ethenesulfonate?
The canonical SMILES for phenyl (E)-2-(4-fluorophenyl)ethenesulfonate is O=S(=O)(/C=C/c1ccc(F)cc1)Oc1ccccc1.
What is the InChIKey of phenyl (E)-2-(4-fluorophenyl)ethenesulfonate?
The InChIKey is NWGCIMQUURQZNL-ZHACJKMWSA-N. The full InChI is InChI=1S/C14H11FO3S/c15-13-8-6-12(7-9-13)10-11-19(16,17)18-14-4-2-1-3-5-14/h1-11H/b11-10+.
What are the key properties of phenyl (E)-2-(4-fluorophenyl)ethenesulfonate?
phenyl (E)-2-(4-fluorophenyl)ethenesulfonate has a molecular weight of 278.30 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (E)-2-(4-fluorophenyl)ethenesulfonate is sourced from PubChem (CID 87461521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).