[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate

C10H8F4O3S — CID 118593222

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F4O3S/c1-2-5-18(15,16)17-7-3-4-9(11)8(6-7)10(12,13)14/h2-4,6H,1,5H2
InChIKeyROBYBAMBPWBBQD-UHFFFAOYSA-N
MW284.23 g/mol
LogP2.74
Rot. Bonds4

About [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate

[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate (PubChem CID 118593222) has the molecular formula C10H8F4O3S and a molecular weight of 284.23 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate
PubChem CID118593222
Molecular FormulaC10H8F4O3S
Molecular Weight284.23 g/mol
Exact Mass284.01
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate
SMILESC=CCS(=O)(=O)Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C10H8F4O3S/c1-2-5-18(15,16)17-7-3-4-9(11)8(6-7)10(12,13)14/h2-4,6H,1,5H2
InChIKeyROBYBAMBPWBBQD-UHFFFAOYSA-N
XLogP2.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate (CID 118593222) is [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate is C=CCS(=O)(=O)Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate?
The InChIKey is ROBYBAMBPWBBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F4O3S/c1-2-5-18(15,16)17-7-3-4-9(11)8(6-7)10(12,13)14/h2-4,6H,1,5H2.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate?
[4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate has a molecular weight of 284.23 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl] prop-2-ene-1-sulfonate is sourced from PubChem (CID 118593222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).