[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate

C9H6ClF3O3S — CID 11822271

IUPAC[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(O/C=C(\F)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF3O3S/c10-6-1-3-7(4-2-6)17(14,15)16-5-8(11)9(12)13/h1-5,9H/b8-5-
InChIKeyOCFLPVZWUMKXAB-YVMONPNESA-N
MW286.66 g/mol
LogP3.12
Rot. Bonds4

About [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate

[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate (PubChem CID 11822271) has the molecular formula C9H6ClF3O3S and a molecular weight of 286.66 g/mol. Its IUPAC name is [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate
PubChem CID11822271
Molecular FormulaC9H6ClF3O3S
Molecular Weight286.66 g/mol
Exact Mass285.97
IUPAC Name[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate
SMILESO=S(=O)(O/C=C(\F)C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C9H6ClF3O3S/c10-6-1-3-7(4-2-6)17(14,15)16-5-8(11)9(12)13/h1-5,9H/b8-5-
InChIKeyOCFLPVZWUMKXAB-YVMONPNESA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.66
LogP ≤ 53.12
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 [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate?
The IUPAC name of [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate (CID 11822271) is [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate.
What is the SMILES notation for [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate?
The canonical SMILES for [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate is O=S(=O)(O/C=C(\F)C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate?
The InChIKey is OCFLPVZWUMKXAB-YVMONPNESA-N. The full InChI is InChI=1S/C9H6ClF3O3S/c10-6-1-3-7(4-2-6)17(14,15)16-5-8(11)9(12)13/h1-5,9H/b8-5-.
What are the key properties of [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate?
[(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate has a molecular weight of 286.66 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2,3,3-trifluoroprop-1-enyl] 4-chlorobenzenesulfonate is sourced from PubChem (CID 11822271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).