[(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate

C10H9F3O3S — CID 11032789

IUPAC[(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C(/F)C(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-6,10H,1H3/b9-6+
InChIKeyOJRFVQVTRZONNA-RMKNXTFCSA-N
MW266.24 g/mol
LogP2.78
Rot. Bonds4

About [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate

[(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate (PubChem CID 11032789) has the molecular formula C10H9F3O3S and a molecular weight of 266.24 g/mol. Its IUPAC name is [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate
PubChem CID11032789
Molecular FormulaC10H9F3O3S
Molecular Weight266.24 g/mol
Exact Mass266.02
IUPAC Name[(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O/C=C(/F)C(F)F)cc1
InChIInChI=1S/C10H9F3O3S/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-6,10H,1H3/b9-6+
InChIKeyOJRFVQVTRZONNA-RMKNXTFCSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.24
LogP ≤ 52.78
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)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate?
The IUPAC name of [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate (CID 11032789) is [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O/C=C(/F)C(F)F)cc1.
What is the InChIKey of [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate?
The InChIKey is OJRFVQVTRZONNA-RMKNXTFCSA-N. The full InChI is InChI=1S/C10H9F3O3S/c1-7-2-4-8(5-3-7)17(14,15)16-6-9(11)10(12)13/h2-6,10H,1H3/b9-6+.
What are the key properties of [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate?
[(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate has a molecular weight of 266.24 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,3,3-trifluoroprop-1-enyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11032789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).