1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate

C9H5F7O3S — CID 15066301

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H5F7O3S/c10-5-1-3-6(4-2-5)20(17,18)19-7(8(11,12)13)9(14,15)16/h1-4,7H
InChIKeyZNAPFWRRWXLMCR-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.02
Rot. Bonds3

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate (PubChem CID 15066301) has the molecular formula C9H5F7O3S and a molecular weight of 326.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate
PubChem CID15066301
Molecular FormulaC9H5F7O3S
Molecular Weight326.19 g/mol
Exact Mass325.98
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate
SMILESO=S(=O)(OC(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C9H5F7O3S/c10-5-1-3-6(4-2-5)20(17,18)19-7(8(11,12)13)9(14,15)16/h1-4,7H
InChIKeyZNAPFWRRWXLMCR-UHFFFAOYSA-N
XLogP3.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate (CID 15066301) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate is O=S(=O)(OC(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate?
The InChIKey is ZNAPFWRRWXLMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F7O3S/c10-5-1-3-6(4-2-5)20(17,18)19-7(8(11,12)13)9(14,15)16/h1-4,7H.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate has a molecular weight of 326.19 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-fluorobenzenesulfonate is sourced from PubChem (CID 15066301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).