[(E)-2-fluoroethenyl] 4-methylbenzenesulfonate

C9H9FO3S — CID 51050615

IUPAC[(E)-2-fluoroethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C/F)cc1
InChIInChI=1S/C9H9FO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-7H,1H3/b7-6+
InChIKeyVEFHVUYHOIRHSW-VOTSOKGWSA-N
MW216.23 g/mol
LogP2.14
Rot. Bonds3

About [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate

[(E)-2-fluoroethenyl] 4-methylbenzenesulfonate (PubChem CID 51050615) has the molecular formula C9H9FO3S and a molecular weight of 216.23 g/mol. Its IUPAC name is [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2-fluoroethenyl] 4-methylbenzenesulfonate
PubChem CID51050615
Molecular FormulaC9H9FO3S
Molecular Weight216.23 g/mol
Exact Mass216.03
IUPAC Name[(E)-2-fluoroethenyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C/F)cc1
InChIInChI=1S/C9H9FO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-7H,1H3/b7-6+
InChIKeyVEFHVUYHOIRHSW-VOTSOKGWSA-N
XLogP2.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate (CID 51050615) is [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C=C/F)cc1.
What is the InChIKey of [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate?
The InChIKey is VEFHVUYHOIRHSW-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H9FO3S/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-7H,1H3/b7-6+.
What are the key properties of [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate?
[(E)-2-fluoroethenyl] 4-methylbenzenesulfonate has a molecular weight of 216.23 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-fluoroethenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 51050615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).